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4 pages, 252 KB

Open AccessProceeding Paper

Screening of the Antibacterial Potential of the Biosurfactant Produced by Pseudomonas fluorescens ICCF 392 Against Bacillus sp.

by Roxana Mădălina Stoica

Chem. Proc. 2025, 18(1), 1; https://doi.org/10.3390/ecsoc-29-26915 - 13 Nov 2025

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Abstract

Biosurfactants are amphiphilic biocompounds produced by microorganisms, recognized for their surface-active properties and broad biotechnological applicability. The rising concern over antimicrobial resistance and environmental impact of synthetic chemicals has increased the demand for natural and eco-friendly alternatives. Biosurfactants, due to their unique chemical [...] Read more.

Biosurfactants are amphiphilic biocompounds produced by microorganisms, recognized for their surface-active properties and broad biotechnological applicability. The rising concern over antimicrobial resistance and environmental impact of synthetic chemicals has increased the demand for natural and eco-friendly alternatives. Biosurfactants, due to their unique chemical structure and multifunctional properties, have emerged as promising candidates in this regard. These compounds have gained increasing attention due to their biodegradability, low toxicity, and potential to replace synthetic surfactants in various industries. In particular, their antimicrobial properties make them promising agents for applications in food safety, pharmaceuticals, and environmental protection. Pseudomonas fluorescens, a well-known biosurfactant-producing bacterium, has been extensively studied for its capacity to produce rhamnolipids with antimicrobial activity. Therefore, this study aimed to assess the antibacterial potential of the biosurfactant synthesized by Pseudomonas fluorescens ICCF 392 against Bacillus cereus, a Gram-positive bacterium frequently associated with foodborne illnesses. The biosurfactant was obtained through submerged fermentation and partially purified. The antibacterial activity was evaluated using the agar diffusion (cylinder-plate) method, which revealed a clear zone of inhibition measuring 20 mm in diameter. These findings indicate that microbial biosurfactants can serve as effective and sustainable alternatives to conventional antimicrobial agents. Further studies will focus on detailed characterization of the biosurfactant, its spectrum of activity, and potential formulation in various delivery systems. Full article

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8 pages, 1150 KB

Open AccessProceeding Paper

Design, Synthesis, and Catalytic Evaluation of a New Pd-Dipeptide Metal Catalyst in the Stereoselective Formation of C–C Bonds via an Aldol Reaction

by Juan C. Jiménez-Cruz, Ramón Guzmán-Mejía, Pedro Navarro-Santos, Hugo A. García-Gutiérrez, Julio César Ontiveros-Rodríguez, Verónica Cortés-Muñoz and Judit A. Aviña-Verduzco

Chem. Proc. 2025, 18(1), 2; https://doi.org/10.3390/ecsoc-29-26892 - 13 Nov 2025

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Abstract

The mixture of enantiomers in pharmaceuticals can lead to adverse effects, as demonstrated by thalidomide, where one enantiomer exhibited therapeutic properties while the other was teratogenic. Currently, efforts are focused on developing efficient catalysts capable of selectively producing a single stereoisomer, particularly in [...] Read more.

The mixture of enantiomers in pharmaceuticals can lead to adverse effects, as demonstrated by thalidomide, where one enantiomer exhibited therapeutic properties while the other was teratogenic. Currently, efforts are focused on developing efficient catalysts capable of selectively producing a single stereoisomer, particularly in the synthesis of neuropharmaceuticals and NSAIDs. In this context, a new chiral catalyst was synthesized, featuring a palladium core and the dipeptide L-lysine-glycine as a ligand. The catalyst was characterized using various spectroscopic techniques and exhibited enantiomeric excesses of up to 40% in aldol reactions. Additionally, it efficiently promoted Heck cross-coupling reactions, indicating its potential catalytic versatility. Full article

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7 pages, 1367 KB

Open AccessProceeding Paper

Electrochemical Generation of Aza-BODIPY Polymers as NIR-Absorbing Electrochromic Materials

by Andres Calosso, Edwin Gónzalez López, Elizabeth Bermúdez Prieto, Claudia Solis, Lorena Macor, Javier Durantini, Edgardo Durantini, Luis Otero, Miguel Gervaldo and Daniel Heredia

Chem. Proc. 2025, 18(1), 3; https://doi.org/10.3390/ecsoc-29-26923 - 13 Nov 2025

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Abstract

A novel aza-BODIPY derivative functionalized with triphenylamine (TPA) substituents was synthesized through a multi-step route involving Claisen–Schmidt condensation, Michael addition, cyclization, and subsequent complexation. The presence of TPA units was introduced to enable electropolymerization, which was successfully achieved on Pt and ITO electrodes [...] Read more.

A novel aza-BODIPY derivative functionalized with triphenylamine (TPA) substituents was synthesized through a multi-step route involving Claisen–Schmidt condensation, Michael addition, cyclization, and subsequent complexation. The presence of TPA units was introduced to enable electropolymerization, which was successfully achieved on Pt and ITO electrodes via cyclic voltammetry (CV). The progressive growth of the polymer films was evidenced by increasing redox currents, while their formation and properties were determined by CV, UV–Vis, and spectroelectrochemical analyses. The resulting polymer exhibited reversible absorption changes spanning the visible and near-infrared regions, highlighting its potential as a promising material for advanced electrochromic applications. Notably, the absorption in the NIR region makes this polymer particularly useful for optoelectronic technologies. Full article

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5 pages, 765 KB

Open AccessProceeding Paper

Sucralose Disrupts LuxR-Type Quorum Sensing: Implications for Anti-Cariogenic Activity

by Victor Markus

Chem. Proc. 2025, 18(1), 4; https://doi.org/10.3390/ecsoc-29-26692 - 11 Nov 2025

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Abstract

Unlike sucrose, sucralose is a non-cariogenic artificial sweetener, commonly included in dental care products such as chewing gums, toothpastes, and mouth rinses to enhance palatability for consumers. While its non-cariogenic action is well established, there is limited evidence regarding the potential anti-cariogenic mechanisms [...] Read more.

Unlike sucrose, sucralose is a non-cariogenic artificial sweetener, commonly included in dental care products such as chewing gums, toothpastes, and mouth rinses to enhance palatability for consumers. While its non-cariogenic action is well established, there is limited evidence regarding the potential anti-cariogenic mechanisms of sucralose. This study investigated whether sucralose interferes with QS involved in oral bacterial biofilm formation. A representative LuxR-type QS regulator, LasR, was expressed in the presence of sucralose and/or its native ligand, N-acyl homoserine lactone (AHL). The expressed protein was purified using nickel-affinity chromatography and quantified by the Bradford assay. The findings reveal that sucralose significantly inhibits AHL-dependent signaling, presumably by disrupting receptor–ligand interactions. These results provide insights into a possible molecular mechanism underlying the anti-cariogenic action of sucralose, highlighting its potential as a functional additive in oral health formulations. Full article

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9 pages, 2058 KB

Open AccessProceeding Paper

Synthesis of Bis-1,3,4-Oxadiazoles Utilizing Monomers Derived from the Degradation of PET (Polyethylene Terephthalate) in an Eco-Friendly Manner

by Jareth García Guevara, Murali Venkata Basavanag Unnamatla, Erick Cuevas Yañez, David Corona Becerril and Marco Antonio García Eleno

Chem. Proc. 2025, 18(1), 5; https://doi.org/10.3390/ecsoc-29-26670 - 11 Nov 2025

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Abstract

The chemical recycling process of polyethylene terephthalate (PET) was executed through aminolysis employing N, N-Diisopropylethylamine (DIPEA) as the catalytic agent, commencing with the systematic collection and comprehensive purification of discarded PET bottles to remove contaminants and additives. The depolymerization reaction utilized hydrazine as [...] Read more.

The chemical recycling process of polyethylene terephthalate (PET) was executed through aminolysis employing N, N-Diisopropylethylamine (DIPEA) as the catalytic agent, commencing with the systematic collection and comprehensive purification of discarded PET bottles to remove contaminants and additives. The depolymerization reaction utilized hydrazine as the primary amine source, facilitating the cleavage of ester bonds within the polymer matrix under controlled temperature and pressure conditions. The synthesis of the diamine compound, terephthalohydrazide, was successfully achieved through this catalytic aminolysis pathway, demonstrating high conversion efficiency and product selectivity. The resulting terephthalohydrazide served as a crucial intermediate and was subsequently utilized for the further synthesis of bis-1,3,4-Oxadiazole derivatives through a comprehensive methodology rigorously aligned with the fundamental principles of green chemistry, including atom economy, reduced waste generation, and environmentally benign reaction conditions. A diverse series of six distinct products derived from various carboxylic acids employed in the cyclization synthesis of bis-1,3,4-Oxadiazoles were systematically produced under optimized reaction parameters. These products were meticulously characterized using advanced nuclear magnetic resonance (NMR) spectroscopy techniques, including both ¹H and ¹³C NMR analyses, confirming their structural integrity and chemical composition. This sequential approach represents a significant advancement in heterocyclic synthesis methodology, using sustainable pathways to find structural diversity. Full article

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6 pages, 912 KB

Open AccessProceeding Paper

N′-Substituted 2-Aminoacetanilides as Precursors for New 1,4-Benzodiazepin-2-Ones: Synthesis and Structural Study

by Ezequiel Parisi, Gabriel Pulero, Maricel Caputo, Sergio Laurella and Leandro Sasiambarrena

Chem. Proc. 2025, 18(1), 6; https://doi.org/10.3390/ecsoc-29-26682 - 11 Nov 2025

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Abstract

In this study, N′-substituted 2-aminoacetanilides were synthesised as precursors of pharmacologically relevant 1,4-benzodiazepin-2-ones. The synthetic route comprised two steps: preparation of 2-chloroacetanilides from substituted anilines and subsequent nucleophilic substitution with primary amines. Structural characterisation was performed by NMR spectroscopy (¹H, [...] Read more.

In this study, N′-substituted 2-aminoacetanilides were synthesised as precursors of pharmacologically relevant 1,4-benzodiazepin-2-ones. The synthetic route comprised two steps: preparation of 2-chloroacetanilides from substituted anilines and subsequent nucleophilic substitution with primary amines. Structural characterisation was performed by NMR spectroscopy (¹H, ¹³C, HSQC, COSY), which revealed a single set of resonances, consistent with the predominance of only one rotamer in solution. DFT calculations enabled geometry optimisation and evaluation of relative rotamer energies. Correlation of theoretical and experimental chemical shifts through the DP4+ statistical method provided reliable support for the structural assignments, reinforcing the experimental findings and ensuring the robustness of the proposed structures. Full article

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11 pages, 2572 KB

Open AccessProceeding Paper

Molecular Modelling of Withanolides Against EP2 Receptor for Treatment of Endometrial Cancer: A Pharmacokinetic and Molecular Docking Study

by Grace Adaji and Asmau Nasir Hamza

Chem. Proc. 2025, 18(1), 7; https://doi.org/10.3390/ecsoc-29-26724 - 11 Nov 2025

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Abstract

Endometrial cancer is one of the most common gynecological cancers, with new global cases of approximately 420,000 new cases and 98,000 global deaths annually. Emerging evidence suggests that the EP2 receptor plays a critical role in tumor progression, angiogenesis, and immune evasion. Withanolides, [...] Read more.

Endometrial cancer is one of the most common gynecological cancers, with new global cases of approximately 420,000 new cases and 98,000 global deaths annually. Emerging evidence suggests that the EP2 receptor plays a critical role in tumor progression, angiogenesis, and immune evasion. Withanolides, a class of naturally occurring compounds, possess anticancer activity; however, the effect of the EP2 receptor in endometrial cancer remains largely unexplored. This study aims to explore the interaction between withanolides and the EP2 receptor using molecular docking techniques, with PF-04418948 as the reference antagonist. A select number of these ligands, with anticancer activity, were evaluated for their absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties, and those with favorable drug-like properties, low toxicity profile, and no more than one Lipinski’s rule violation were docked to EP2 (PDB ID: 7CX2). Molecular docking studies revealed three ligands, (Pubchem 161671, 265237, and 21679027) with significantly higher binding affinity scores compared to that of the reference compound. Pubchem 161671 showed the highest binding affinity at −12.6 kcal/mol. Post-dock analysis revealed interactions with key amino acids, VAL89, LEU298, SER305, and MET31, which are essential for the antagonist activity of the EP2 receptor enzyme. Significant interaction with critical amino acid residues suggested potential inhibition of EP2 receptor activity, offering a potential therapeutic approach for treating endometrial cancer. Overall, this study proffers a deeper understanding of the potential of withanolides as leads for EP2 targeted therapy in endometrial cancer. Full article

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11 pages, 2716 KB

Open AccessProceeding Paper

Novel Chalcone Derivatives as Potent Lyn Tyrosine Kinase Inhibitors: A Promising In-Silico Approach for Targeted Therapy in Triple-Negative Breast Cancer

by Enayi Onaji, Yusuf Jimoh, Asmau Nasir Hamza and Maryam Abdullahi

Chem. Proc. 2025, 18(1), 8; https://doi.org/10.3390/ecsoc-29-26887 - 13 Nov 2025

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Abstract

Triple-negative breast cancer (TNBC) accounts for approximately 10–15% of breast cancer cases and poses a significant clinical challenge due to its aggressive nature and poorer survival outcomes compared to other subtypes. This is primarily attributed to the lack of estrogen, progesterone, and HER2 [...] Read more.

Triple-negative breast cancer (TNBC) accounts for approximately 10–15% of breast cancer cases and poses a significant clinical challenge due to its aggressive nature and poorer survival outcomes compared to other subtypes. This is primarily attributed to the lack of estrogen, progesterone, and HER2 receptors, which render conventional hormone-based therapies ineffective. In this study, we employed in silico approaches to design and evaluate novel chalcone derivatives as potential inhibitors of Lyn tyrosine kinase, a critical enzyme implicated in TNBC progression. The designed compounds were screened for drug-likeness and toxicity, all meeting Lipinski’s rule of five and demonstrating favorable toxicity profiles. Molecular docking analyses identified five promising ligands, CHCN1, CHCN19, CHCN48, CHCN333, and CHCN94, that exhibited comparable binding affinities to key active site residues of Lyn kinase, including Asp385, Phe386, Gly387, Lys275, and Glu290. Among these, CHCN1 showed the highest binding affinity at –8.4 kcal/mol, likely due to interactions with Asp385 and Lys275. These results suggest that the chalcone derivatives may effectively disrupt Lyn-mediated signaling pathways essential for cancer cell survival, potentially inhibiting proliferation, metastasis, and invasion. Overall, this study provides valuable insights into the therapeutic potential of chalcone derivatives for TNBC, offering promising avenues for targeted intervention. Full article

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7 pages, 1597 KB

Open AccessProceeding Paper

Participation of the Cyanide Group in the Reaction Mechanism of Benzoxazole Formation: Monitoring by Continuous Flow Cell NMR

by Nelda Xanath Martínez-Galero, Daniel Galindo, Lemuel Pérez-Picaso and Lucio Peña-Zarate

Chem. Proc. 2025, 18(1), 9; https://doi.org/10.3390/ecsoc-29-26850 - 12 Nov 2025

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Abstract

Benzoxazoles are recognized as significant building blocks in organic synthesis and materials science. This work observed the formation of benzoxazole from o-aminophenol and o-hydroxybenzaldehyde using online ¹H NMR (continuous flow cell, 80 MHz). The identification of changes in the functional group was [...] Read more.

Benzoxazoles are recognized as significant building blocks in organic synthesis and materials science. This work observed the formation of benzoxazole from o-aminophenol and o-hydroxybenzaldehyde using online ¹H NMR (continuous flow cell, 80 MHz). The identification of changes in the functional group was complemented by ATR-FTIR analysis. Additionally, the kinetic roles of phenylboronic acid and cyanide in the one-pot condensation-cyclization reaction are examined. Real-time monitoring has revealed three observable events: the rapid condensation of the aldehyde and o-aminophenol to produce the imine; the formation of the boron complex in the presence of phenylboronic acid; and the cyanide-assisted cyclization that converts the intermediate into benzoxazole. The findings clarify the transformations that control throughput and provide valuable insights for optimizing reagent loadings under environmentally friendly conditions. Full article

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5 pages, 404 KB

Open AccessProceeding Paper

One-Pot Synthesis of Imidazo[1,2-a]pyridines via Groebke–Blackburn–Bienaymé Reaction

by David Calderón-Rangel, Alejandro Corona-Díaz, Indhira A. González-Gámez and Rocío Gámez-Montaño

Chem. Proc. 2025, 18(1), 10; https://doi.org/10.3390/ecsoc-29-26678 - 11 Nov 2025

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Abstract

The imidazo[1,2-a]pyridine (IMP) scaffold has attracted considerable attention due to its photophysical properties and their applications in medicinal chemistry and material sciences. Isocyanide-based multicomponent reactions (I-MCRs), particularly the Groebke –Blackburn–Bienaymé reaction (GBBR), are considered election synthetic one-pot processes for synthesis of [...] Read more.

The imidazo[1,2-a]pyridine (IMP) scaffold has attracted considerable attention due to its photophysical properties and their applications in medicinal chemistry and material sciences. Isocyanide-based multicomponent reactions (I-MCRs), particularly the Groebke –Blackburn–Bienaymé reaction (GBBR), are considered election synthetic one-pot processes for synthesis of IMP analogs. Herein we described a novel ultrasound assisted one-pot green synthesis of IMPs via GBBR using water as solvent. The approach aligns with the principles and metrics of green chemistry and enables the efficient synthesis of highly fluorescent molecules. These compounds show potential applications in chemical sensing, optoelectronic devices, and bioimaging. Full article

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9 pages, 440 KB

Open AccessProceeding Paper

Copper(II) Complexes of Hydrazone and Thiosemicarbazone Ligands: Synthesis, Characterization, Antibacterial and Antifungal Activity

by Iveta Turomsha, Maxim Gvozdev, Alina Khodosovskaya, Aya Sokolova, Nikolai Osipovich, Galina Ksendzova, Tatiana Koval’chuk-Rabchinskaya and Natalia Loginova

Chem. Proc. 2025, 18(1), 11; https://doi.org/10.3390/ecsoc-29-26698 - 11 Nov 2025

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Abstract

Biological activity of hydrazones and thiasemicarbazones is well-described: thiosemicarbazide moiety is present in the structure of an antibacterial drug thioacetazone, hydrazone derivatives of isoniazid demonstrate a high activity against Mycobacterium spp., whereas 5-nitrofuran-2-carbaldehyde-derived hydrazones have proven effective in the treatment of urinary tract [...] Read more.

Biological activity of hydrazones and thiasemicarbazones is well-described: thiosemicarbazide moiety is present in the structure of an antibacterial drug thioacetazone, hydrazone derivatives of isoniazid demonstrate a high activity against Mycobacterium spp., whereas 5-nitrofuran-2-carbaldehyde-derived hydrazones have proven effective in the treatment of urinary tract infections. Such compounds are also known to readily form Cu(II) complexes with a high antimicrobial activity attributed to ROS generation and subsequent caspase-dependent apoptotic cell death. Antifungal properties of thiosemicarbazone ligands and their Cu(II) complexes have been linked to alteration of ergosterol biosynthesis and membrane damage. 4,6-di-tert-butyl-2,3-dihydroxybenzaldehyde-derived hydrazones, thiosemicarbazones, and their Cu(II) complexes have been synthesized and characterized by NMR, ESR, FT-IR, UV-visible absorption spectroscopy, mass spectrometry, as well as elemental, XRD powder diffraction and thermogravimetric analysis studies. The obtained binuclear Cu(II) complexes have been found to possess the coordination polyhedron of [Cu₂L₂], HL being the formula of the corresponding ligand. Microbiological screening of the synthesized compounds against Gram-positive (Bacillus subtilis, Staphylococcus saprophyticus) and Gram-negative (Escherichia coli, Pseudomonas putida) bacteria has demonstrated a markedly enhanced antibacterial activity of hydrazone and thiosemicarbazone derivatives upon their complexation with the Cu(II) ion. Interestingly, antifungal activity of the 4,6-di-tert-butyl-2,3-dihydroxybenzaldehyde-derived hydrazones and thiosemicarbazones against Phytophthora spp. has been found to slightly decrease upon Cu(II) complexation. Due to tautomerism and metal chelation via anionic or neutral forms, biological activity of hydrazone and thiosemicarbazone derivatives can be controllably tuned by the formation of Cu(II) complexes of various coordination cores and nuclearities, rendering them promising basic structures for further modification. Full article

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10 pages, 407 KB

Open AccessProceeding Paper

Comparative Study on the Catalytic Chloroacetylation of Phenol and Methoxyphenols Using FECL₃ and FECL₃·6H₂O

by Ruzimurod Jurayev, Azimjon Choriev and Anvar Abdushukurov

Chem. Proc. 2025, 18(1), 12; https://doi.org/10.3390/ecsoc-29-26671 - 11 Nov 2025

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Abstract

The catalytic chloroacetylation of phenol and methoxyphenols was studied using FeCl₃ and FeCl₃·6H₂O as Lewis acid catalysts to assess the effect of catalyst hydration on selectivity. Both catalysts effectively promoted the reaction, but FeCl₃ favored O-acylation, while [...] Read more.

The catalytic chloroacetylation of phenol and methoxyphenols was studied using FeCl₃ and FeCl₃·6H₂O as Lewis acid catalysts to assess the effect of catalyst hydration on selectivity. Both catalysts effectively promoted the reaction, but FeCl₃ favored O-acylation, while FeCl₃·6H₂O enhanced C-acylation to hydroxyphenacyl chlorides. Spectroscopic analyses (IR, UV–Vis, NMR) confirmed product structures and reaction pathways. Methoxy substitution significantly affected regioselectivity through resonance and inductive effects. The results demonstrate that catalyst hydration critically controls reactivity and product distribution, offering insights for selective synthesis of chloroacetylated aromatics relevant to pharmaceutical and fine chemical applications. Full article

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5 pages, 2283 KB

Open AccessProceeding Paper

Mechanosynthesis of Solid-State Benzoxazoles for Use as OLED

by Nelda Xanath Martínez-Galero and Lucio Peña-Zarate

Chem. Proc. 2025, 18(1), 13; https://doi.org/10.3390/ecsoc-29-26667 - 11 Nov 2025

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Abstract

Mechanosynthesis in solid state represents an efficient method for synthesizing precursor molecules required for the development of organic light-emitting diode devices. In this study, nine benzoxazoles were synthesized using a high-energy planetary ball mill. A 2^k factorial experimental design was employed, focusing [...] Read more.

Mechanosynthesis in solid state represents an efficient method for synthesizing precursor molecules required for the development of organic light-emitting diode devices. In this study, nine benzoxazoles were synthesized using a high-energy planetary ball mill. A 2^k factorial experimental design was employed, focusing on reactor-operating conditions. The mechanosynthesis process was confirmed by nuclear magnetic resonance and infrared spectrometry analyses, while ultraviolet spectroscopy indicated the formation of luminescent products. Reactions were typically completed within 1 to 3 h, affording yields ranging from 19% to 98%. Full article

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7 pages, 1220 KB

Open AccessProceeding Paper

Application of Eugenol-Derived Azo Dyes on Natural Textile Fabrics

by Filipa Daniela Pedroso Mendes, Ana Margarida Fernandes, Carla Joana Silva and Maria Sameiro Torres Gonçalves

Chem. Proc. 2025, 18(1), 14; https://doi.org/10.3390/ecsoc-29-26669 - 11 Nov 2025

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Abstract

Eugenol, a natural product abundant in clove oil, represents a promising precursor for the synthesis of azo dyes, proving potential for textile coloration. The eugenol azo dyes were synthesized and characterized, showing stable absorption profiles across a wide pH range. Their application to [...] Read more.

Eugenol, a natural product abundant in clove oil, represents a promising precursor for the synthesis of azo dyes, proving potential for textile coloration. The eugenol azo dyes were synthesized and characterized, showing stable absorption profiles across a wide pH range. Their application to cotton and wool knitted fabrics by exhaustion dyeing demonstrated good affinity, particularly for wool, while chitosan pretreatment improved washing fastness in cotton. These eugenol-derived azo dyes emerge as promising candidates for sustainable textile coloration. Full article

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11 pages, 1093 KB

Open AccessProceeding Paper

Comparison Between the Volatile Compounds of Essential Oils Isolated from Rosemary (Salvia rosmarinus L.) and Its Antioxidant Capacity from Ecuadorian Highlands

by Tamara Fukalova Fukalova, Ana Cristina Calderón Jácome, Christian David Alcívar León, Marcos Geovany Garofalo García and Elena Villacres

Chem. Proc. 2025, 18(1), 15; https://doi.org/10.3390/ecsoc-29-26742 - 12 Nov 2025

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Abstract

S. rosmarinus L., an aromatic species introduced to Ecuador, is valued in gastronomy and traditional medicine. Introduced plants adapt to new environments and may exhibit variations in bioactive compounds. This study evaluates the essential oil composition and antioxidant activity of rosemary from urban [...] Read more.

S. rosmarinus L., an aromatic species introduced to Ecuador, is valued in gastronomy and traditional medicine. Introduced plants adapt to new environments and may exhibit variations in bioactive compounds. This study evaluates the essential oil composition and antioxidant activity of rosemary from urban and rural areas. The oil extracted by microwave showed different yield (0.93% in urban and 1.02% rural) and significant variation in volatile profiles. Antioxidant activity was determined by DPPH and ABTS assays. Tetrachloroethylene was the main component, with 2.87% in urban and 13.10% in rural oil. These findings highlight rosemary’s potential as an ecological indicator of ecosystem quality. Full article

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7 pages, 1136 KB

Open AccessProceeding Paper

Molecular Docking and Dynamics of a Series of Aza-Heterocyclic Compounds Against Effector Protein NleL

by Karen Astrid Ortiz-Vargas, Juan Pedro Palomares-Báez, Judit A. Aviña-Verduzco, Hugo A. García-Gutiérrez, Rafael Herrera-Bucio and Pedro Navarro-Santos

Chem. Proc. 2025, 18(1), 16; https://doi.org/10.3390/ecsoc-29-26894 - 13 Nov 2025

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Abstract

The Shiga toxin-producing strain of Escherichia coli with serotype O157:H7 can cause acute bloody diarrhea, which can lead to life-threatening hemolytic uremic syndrome. According to the World Health Organization, this bacterium causes 2.8 million cases annually. Therefore, this theoretical study based on molecular [...] Read more.

The Shiga toxin-producing strain of Escherichia coli with serotype O157:H7 can cause acute bloody diarrhea, which can lead to life-threatening hemolytic uremic syndrome. According to the World Health Organization, this bacterium causes 2.8 million cases annually. Therefore, this theoretical study based on molecular docking and dynamics examined the inhibitory capacity of a series of aza-heterocyclic derivatives against the effector protein NleL of enterohemorrhagic E. coli (PDB ID: 3NAW), by determining affinity energy, stability, H-bond interactions and binding free energies of the compounds. The results obtained have enabled the identification of compounds with the potential to inhibit this infectious strain, contributing to an understanding of this protein. Full article

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7 pages, 1042 KB

Open AccessProceeding Paper

Enzymatic Synthesis of Phenylethyl Fatty Esters from Fixed Oil Extracted from Syagrus coronata (Mart.) Becc.

by Diego Flosi Silva, Júlio César Ribeiro de Oliveira Farias de Aguiar, Daniela Maria do Amaral Ferraz Navarro and Darlisson de Alexandria Santos

Chem. Proc. 2025, 18(1), 17; https://doi.org/10.3390/ecsoc-29-26666 - 11 Nov 2025

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Abstract

Fatty esters have wide industrial importance due to their aroma and versatile applications. Enzymatic esterification emerges as a sustainable method, offering high selectivity, fewer byproducts, and mild conditions, which align with the principles of green chemistry. This study focused on synthesizing phenylethyl esters [...] Read more.

Fatty esters have wide industrial importance due to their aroma and versatile applications. Enzymatic esterification emerges as a sustainable method, offering high selectivity, fewer byproducts, and mild conditions, which align with the principles of green chemistry. This study focused on synthesizing phenylethyl esters from licuri oil (Syagrus coronata), 2-phenylethanol, and Pseudomonas lipase. The oil composition was characterized by GC-MS, while GC-FID and FTIR confirmed the conversion of the esters formed. The disappearance of the hydroxyl band (3327 cm⁻¹) indicated alcohol consumption, and the carbonyl shift (1743 to 1736 cm⁻¹) revealed new esters. Additional signals at 1240–1150 cm⁻¹ and 1607 cm⁻¹ confirmed the presence of ester groups and the aromatic ring, demonstrating the viability of this enzymatic route. Full article

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8 pages, 3597 KB

Open AccessProceeding Paper

The Sers Analysis of the Interaction Between Ag₈ Cluster and Adenine for Optical Sensor Applications Using DFT Calculations

by Tuong Lam Vo Pham, My Phuong Nguyen Thi, Huy Phu Chu, Thuy Duong Nguyen Thi, Nhu Y Duong Thi, Quoc Dat Ho and Van Hong Nguyen

Chem. Proc. 2025, 18(1), 18; https://doi.org/10.3390/ecsoc-29-26853 - 12 Nov 2025

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Abstract

The Raman spectrum of adenine and the surface-enhanced Raman spectrum (SERS) upon adsorption of adenine on an Ag₈ cluster in aqueous solution were calculated using the DFT/PBE0/Def2-TZVP method with the IEF-PCM solvent model. TD-DFT calculations were performed to determine the excitation wavelengths [...] Read more.

The Raman spectrum of adenine and the surface-enhanced Raman spectrum (SERS) upon adsorption of adenine on an Ag₈ cluster in aqueous solution were calculated using the DFT/PBE0/Def2-TZVP method with the IEF-PCM solvent model. TD-DFT calculations were performed to determine the excitation wavelengths of adenine and the Ag₈•A complex, thereby selecting excitation wavelengths compatible with available experimental Raman spectroscopy instruments. In addition, excitation wavelengths with the maximum oscillator strength were chosen to propose characteristic spectra for experimental studies. The calculated Raman activities were converted into Raman scattering intensities, and the enhancement factor EF_int was determined. The results show that an excitation wavelength of 325 nm gives the strongest and most distinct SERS signal, 532 nm provides stable signals suitable for commercial instruments, while 442 nm significantly reduces several characteristic vibrational bands. Moreover, the Ag₈ cluster exhibits excellent enhancement of the Raman signal for adenine. This study provides a basis for selecting excitation wavelengths and characteristic vibrational modes to identify adenine, supporting the development of label-free biosensors based on silver clusters. Full article

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5 pages, 753 KB

Open AccessProceeding Paper

Structure-Based Design and Synthesis of Novel Hybrid Molecules Derived from Anthranilic Acid as Drug Candidates

by Miglena Milusheva, Vera Gledacheva, Mihaela Stoyanova, Mina Todorova, Iliyana Stefanova and Stoyanka Atanasova Nikolova

Chem. Proc. 2025, 18(1), 19; https://doi.org/10.3390/ecsoc-29-26686 - 26 Nov 2025

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Abstract

Hybrid molecules, integrating multiple pharmacophores within a single scaffold, represent a modern strategy in drug discovery, offering improved selectivity and safety. Anthranilic acid is a versatile building block with diverse biological activities. In this work, we designed and synthesized novel anthranilic acid-based hybrids [...] Read more.

Hybrid molecules, integrating multiple pharmacophores within a single scaffold, represent a modern strategy in drug discovery, offering improved selectivity and safety. Anthranilic acid is a versatile building block with diverse biological activities. In this work, we designed and synthesized novel anthranilic acid-based hybrids with enhanced pharmacokinetic potential. The methods used include cheminformatics- guided library design, followed by amide bond formation between anthranilic acid derivatives and substituted 2-phenylethylamines. Purification and structural characterization were achieved via NMR, IR, and HRMS. The compounds exhibited favorable, predicted ADME/Tox profiles and synthetic accessibility. These results provide a foundation for further biological evaluation toward therapies for smooth muscle dysfunction and inflammation. Full article

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6 pages, 260 KB

Open AccessProceeding Paper

A Novel Flavonoid Ester Derivative from the Ethyl Acetate Fraction of Nelsonia canescens: Isolation and Structural Elucidation Techniques

by Abubakar Abdulhameed Abdullahi, Dauda Garba, Yahaya Mohammed Sani and Mohammed Ibrahim Sule

Chem. Proc. 2025, 18(1), 20; https://doi.org/10.3390/ecsoc-29-26863 - 12 Nov 2025

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Abstract

The increasing resistance of pathogens to conventional antibiotics has necessitated the search for novel antimicrobial agents from medicinal plants. Nelsonia canescens—a plant traditionally used in Africa and Asia for the management of health issues, such as viral infections, cardiovascular diseases, and inflammation—has [...] Read more.

The increasing resistance of pathogens to conventional antibiotics has necessitated the search for novel antimicrobial agents from medicinal plants. Nelsonia canescens—a plant traditionally used in Africa and Asia for the management of health issues, such as viral infections, cardiovascular diseases, and inflammation—has been reported to demonstrate antimicrobial activity and has been investigated for its bioactive constituents. The whole plant was collected, air-dried, and extracted using 70% methanol. The crude methanol extract was partitioned into hexane, chloroform, ethyl acetate, and butanol fractions. The ethyl acetate fraction was subjected to column chromatography and gel filtration, leading to the isolation of a compound coded A₁. The structure of compound A₁ was established through UV, FTIR, NMR (¹H, ¹³C, DEPT, COSY, HMQC, and HMBC), and chemical tests. Compound A₁ was identified as a 2*-hydroxy-4*-phenyl-(2**-hydroxy-ethyl)-3′-(4′′′→1′′) glucose-rhamnose-3-hydroxy phenyl ester, a flavonoid derivative. A spectral analysis confirmed its structure, with key signals including olefinic protons (δ 6.30 and 7.62) in the trans-configuration, aromatic protons, and sugar moieties. The compound exhibited a melting point of 105–107 °C and was partially soluble in chloroform but fully soluble in methanol, suggesting that the compound is highly polar in nature. This is the first report on the isolation of the 2*-hydroxy-4*-phenyl-(2**-hydroxy-ethyl)-3′-(4′′′→1′′) glucose-rhamnose-3-hydroxy phenyl ester from Nelsonia canescens, contributing to the taxonomy of the plant. The compound’s structural features suggest potential bioactive properties, warranting further investigation into its pharmacological applications through in vitro and molecular docking studies. Full article

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6 pages, 1492 KB

Open AccessProceeding Paper

Sustainable Synthesis of Vinyl Sulfones Using Copper Catalysis

by Dawid Halka, Ignacio Padrón, Amparo Luna and Pedro Almendros

Chem. Proc. 2025, 18(1), 21; https://doi.org/10.3390/ecsoc-29-26896 - 13 Nov 2025

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Abstract

Sulfonyl derivatives are very important compounds as they can be found in sulfones and sulfonamides, two classes of compounds with prominent biological and pharmacological activities. This study explores a copper-catalyzed cascade heterocyclization/sulfonylation reaction for the controlled preparation of sulfonyl oxazinones. Surprisingly, in this [...] Read more.

Sulfonyl derivatives are very important compounds as they can be found in sulfones and sulfonamides, two classes of compounds with prominent biological and pharmacological activities. This study explores a copper-catalyzed cascade heterocyclization/sulfonylation reaction for the controlled preparation of sulfonyl oxazinones. Surprisingly, in this work we have isolated a great variety of vinyl sulfones with high selectivity instead of the expected cyclization. These sulfones are obtained by the reaction between N-Boc-allenes and aromatic sodium sulfinates. These results emphasize the reactivity of allenes toward the formation of bis(γ-amino-functionalized vinyl sulfones) in the presence of copper salts under radical conditions. Full article

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7 pages, 460 KB

Open AccessProceeding Paper

Halogenated Cinnamanilides and Their Activity Against Selected Gram-Negative Bacteria

by Michaela Simurdova, Tomas Strharsky, Jiri Kos, Tomas Gonec, Alois Cizek and Josef Jampilek

Chem. Proc. 2025, 18(1), 22; https://doi.org/10.3390/ecsoc-29-26718 - 11 Nov 2025

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Abstract

Recently published halogenated anilides of chlorinated and trifluorinated cinnamic acids, such as (2E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)prop-2-enamide, (2E)-N-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide, or (2E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide, showed excellent antibacterial activities in vitro against Gram-positive bacteria, especially against reference and quality control [...] Read more.

Recently published halogenated anilides of chlorinated and trifluorinated cinnamic acids, such as (2E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)prop-2-enamide, (2E)-N-(3,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide, or (2E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide, showed excellent antibacterial activities in vitro against Gram-positive bacteria, especially against reference and quality control strains Staphylococcus aureus ATCC 29213 and Enterococcus faecalis ATCC 29212, as well as against representatives of multidrug-resistant bacteria, clinical isolates of methicillin-resistant S. aureus (MRSA), and vancomycin-resistant E. faecalis (VRE) with minimum inhibitory concentrations (MICs) against staphylococci < 0.2 µg/mL and against enterococci < 4 µg/mL. It should be noted that all these compounds are rather lipophilic (software predicted log P values close to 5) and carry electron-withdrawing substituents that allow them to be classified as so-called Michael acceptors. All these facts inspired further investigation of the spectrum of effectiveness against other bacteria, and the most effective agents with various substitutions in both the anilide part and on the phenyl ring of the parent cinnamic acid were chosen and tested against selected pathogenic Gram-negative bacteria, such as reference and quality control strains Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATCC 27859, and a clinical isolate of Klebsiella pneumoniae 797. Unfortunately, it was found that none of the selected halogenated anilide derivatives with such high potency against Gram-positive bacteria demonstrated better efficacy against the tested Gram-negative bacteria than a MIC of 256 µg/mL. Full article

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6 pages, 1019 KB

Open AccessProceeding Paper

One-Pot Synthesis of 3-Tetrazolylmethyl-4H-Chromen-4-Ones via Ugi-Azide Reaction

by Diana García-García, Karla A. González-Pérez, Indhira A. González-Gámez and Rocío Gámez-Montaño

Chem. Proc. 2025, 18(1), 23; https://doi.org/10.3390/ecsoc-29-26855 - 12 Nov 2025

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Abstract

1,5-disubstituted tetrazoles (1,5-Ds-T) are heterocyclic bioisosteres of the cis-amide bond, commonly found in bioactive compounds, pharmaceuticals, and functional materials. Chromones are privileged scaffolds widely present in natural products that are well known for their diverse biological activities, including anticancer, antimicrobial, antidiabetic, anti-inflammatory, and [...] Read more.

1,5-disubstituted tetrazoles (1,5-Ds-T) are heterocyclic bioisosteres of the cis-amide bond, commonly found in bioactive compounds, pharmaceuticals, and functional materials. Chromones are privileged scaffolds widely present in natural products that are well known for their diverse biological activities, including anticancer, antimicrobial, antidiabetic, anti-inflammatory, and antioxidant properties. Isocyanide-based multicomponent reactions, such as the Ugi-Azide (UA-4CR), provide a versatile strategy for synthesizing 1,5-Ds-T, which can be incorporated into other privileged heterocyclic or commercially available drugs. Herein, we describe a sonochemical one-pot synthesis of 1,5-Ds-T connected to chromone under mild conditions, highlighting their potential relevance in medicinal chemistry. Full article

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9 pages, 1162 KB

Open AccessProceeding Paper

Sustainable Conjugated Polymer Synthesis in OPV: A Case Study from Conventional to Flow and Microwave-Assisted Synthesis

by Francesca Villafiorita-Monteleone, Benedetta Maria Squeo, Federico Turco, Antonella Caterina Boccia, Alberto Giacometti Schieroni, Daniele Piovani, Mariacecilia Pasini and Stefania Zappia

Chem. Proc. 2025, 18(1), 24; https://doi.org/10.3390/ecsoc-29-26719 - 11 Nov 2025

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Abstract

Continuous flow synthesis and microwave-assisted synthesis represent two sustainable and efficient methods for polymer production aligned with green chemistry principles, compared to conventional polymer synthesis. Here we present a case study of poly(4,4-dioctyldithieno(3,2-b:2′,3′-d)silole)-2,6-diyl-alt-(2,1,3-benzothiadiazole)-4,7-diyl (PSBTBT), a low band-gap [...] Read more.

Continuous flow synthesis and microwave-assisted synthesis represent two sustainable and efficient methods for polymer production aligned with green chemistry principles, compared to conventional polymer synthesis. Here we present a case study of poly(4,4-dioctyldithieno(3,2-b:2′,3′-d)silole)-2,6-diyl-alt-(2,1,3-benzothiadiazole)-4,7-diyl (PSBTBT), a low band-gap electron-donating polymer for organic photovoltaics (OPVs). The PSBTBT Stille cross-coupling polymerization conditions were optimized by comparing different synthetic methods: conventional, flow, and microwave. To assess the impact of the different synthetic methods, detailed molecular and spectroscopic characterization, highlighting both the differences and similarities within the methodologies, was performed with several techniques, such as GPC, UV-Vis, PL, and NMR. Full article

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6 pages, 550 KB

Open AccessProceeding Paper

Sonochemical Synthesis of Imidazo[1, 2-a]pyridines via Groebke–Blackburn–Bienaymé Reaction Catalyzed by TSOH

by Alejandro Corona-Díaz, David Calderón-Rangel, Diana García-García, Manuel A. Rentería-Gómez and Rocío Gámez-Montaño

Chem. Proc. 2025, 18(1), 25; https://doi.org/10.3390/ecsoc-29-26681 - 11 Nov 2025

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Abstract

The synthesis of Imidazo[1, 2-a]pyridine (IMP) analogs is a research field constantly growing due potential applications of Groebke–Blackburn–Bienaymé (GBB) products in several fields, focusing on the development of novel greener strategies. To date, the ultrasound assisted synthesis of IMP analogs via [...] Read more.

The synthesis of Imidazo[1, 2-a]pyridine (IMP) analogs is a research field constantly growing due potential applications of Groebke–Blackburn–Bienaymé (GBB) products in several fields, focusing on the development of novel greener strategies. To date, the ultrasound assisted synthesis of IMP analogs via Groebke–Blackburn–Bienaymé reaction (GBBR) under green inexpensive catalysts such p-toluenesulfonic acid (TsOH) is practically unreported. In the present work, we describe the TsOH catalyzed GBB reaction assisted by ultrasound irradiation (USI) to access IMP analogs in excellent overall yields 77–91%. Full article

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6 pages, 1295 KB

Open AccessProceeding Paper

Comparative Adsorption Performance of Chitosan and Iron-Modified Chitosan for the Removal of a Synthetic Textile Dye

by Imane Lansari, Khadidja Tizaoui and Belkacem Benguella

Chem. Proc. 2025, 18(1), 26; https://doi.org/10.3390/ecsoc-29-26918 - 13 Nov 2025

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Abstract

The present work focuses on the removal of a textile dye from wastewater through adsorption using industrial chitosan and iron-modified chitosan as adsorbents. Characterization was performed through infrared spectroscopy pH point of zero charge analysis. Kinetic results showed that iron modification significantly improved [...] Read more.

The present work focuses on the removal of a textile dye from wastewater through adsorption using industrial chitosan and iron-modified chitosan as adsorbents. Characterization was performed through infrared spectroscopy pH point of zero charge analysis. Kinetic results showed that iron modification significantly improved adsorption capacity, achieving 96% removal within 120 min. The initial pH strongly influenced performance: industrial chitosan was more efficient in basic solutions, while iron-chitosan worked best under acidic conditions. Moderate agitation optimized adsorption rate and retention. Findings confirm the promising potential of both materials, particularly iron-chitosan, for textile wastewater treatment applications. Full article

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10 pages, 873 KB

Open AccessProceeding Paper

Process Optimization of Keratin Extraction from Chicken Feathers Using Alkaline Oxidation: A Taguchi L9 Orthogonal Array Study

by Mohamed Belhajja, Omar Cherkaoui and Khalid Bougrin

Chem. Proc. 2025, 18(1), 27; https://doi.org/10.3390/ecsoc-29-26914 - 13 Nov 2025

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Abstract

The valorization of poultry feather waste as a sustainable source of keratin aligns with circular economy principles and offers an environmentally responsible solution to managing agro-industrial residues. In this study, an eco-friendly alkaline oxidative extraction method using hydrogen peroxide (H₂O₂ [...] Read more.

The valorization of poultry feather waste as a sustainable source of keratin aligns with circular economy principles and offers an environmentally responsible solution to managing agro-industrial residues. In this study, an eco-friendly alkaline oxidative extraction method using hydrogen peroxide (H₂O₂) was investigated for recovering keratin from chicken feathers. The process was optimized through a Taguchi experimental design to enhance both extraction efficiency and protein regeneration. Four critical parameters, H₂O₂ concentration, pH, temperature, and extraction time, were studied at three levels each using an L9 orthogonal array. Their effects on solubilization and regeneration yields were systematically evaluated. Statistical analysis revealed that pH and H₂O₂ concentration had the most significant influence on keratin yield. The optimal conditions for maximum solubilization (2 M H₂O₂, pH 12, 75 °C, 1.5 h) yielded high extraction efficiency, whereas a lower H₂O₂ concentration (1 M) favored better regeneration, indicating that excessive oxidation may compromise protein reassembly. Regression models and ANOVA confirmed the statistical significance of these findings, with R² values of 94.25% for solubilization and 78.23% for regeneration. The extracted keratin maintained essential structural features, as verified through subsequent characterization. This work not only improves the sustainability and effectiveness of keratin recovery but also establishes a statistically robust optimization approach. The methodology and insights provided can support future efforts in developing high-quality keratin-based biomaterials for biomedical, cosmetic, or environmental applications. Full article

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5 pages, 4586 KB

Open AccessProceeding Paper

Supramolecular Assemblies Driven by N-H…O and O-H…O Hydrogen Bonding Interactions: Experimental and Theoretical Investigation into the Supramolecular Architectures of Dihydropyrimidin-2(1H)-ones

by Sunshine Dominic Kurbah

Chem. Proc. 2025, 18(1), 28; https://doi.org/10.3390/ecsoc-29-26921 - 27 Nov 2025

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Abstract

In this paper, quantum chemical calculations at the DFT/6-311G (d,p) level of theory have been carried out to study the supramolecular structure of dihydropyrimidin-2(1H)-ones. Theoretical studies such as Hirshfeld surface analysis, MEPS (molecular electrostatic potential surface), and HOMO–LUMO calculation were also carried out [...] Read more.

In this paper, quantum chemical calculations at the DFT/6-311G (d,p) level of theory have been carried out to study the supramolecular structure of dihydropyrimidin-2(1H)-ones. Theoretical studies such as Hirshfeld surface analysis, MEPS (molecular electrostatic potential surface), and HOMO–LUMO calculation were also carried out to obtain the energy gap and to determine the kinetic stability and chemical reactivity. The crystal structure of dihydropyrimidin-2(1H)-ones shows the present of N-H…O and O-H…O hydrogen bonding interactions. The N-H…O bond lengths are 2.102 Å and 2.037 Å, respectively. The theoretical hydrogen bonding interactions were also compared with the available experimental data and found to be closely related. Full article

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7 pages, 1277 KB

Open AccessProceeding Paper

Photoelectroactive Corrole Monomer Functionalized with a Triphenylamine–Chalcone Derivative: Synthesis, Electropolymerization, and Electrochromic Applications

by Elizabeth Bermúdez Prieto, Edwin Javier Gónzalez López, Claudia Solis, Andres Calosso, Luis Otero, Edgardo Néstor Durantini, Lorena Macor, Miguel Gervaldo and Daniel Alejandro Heredia

Chem. Proc. 2025, 18(1), 29; https://doi.org/10.3390/ecsoc-29-26913 - 13 Nov 2025

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Abstract

In this work, we report the divergent synthesis of a novel corrole macrocycle with a T-shaped geometry, functionalized with triphenylamine (TPA) units. The synthetic route involved a green preparation of 5-(pentafluorophenyl)dipyrromethane, condensation with pentafluorobenzaldehyde, and DDQ oxidation to afford the target corrole. In [...] Read more.

In this work, we report the divergent synthesis of a novel corrole macrocycle with a T-shaped geometry, functionalized with triphenylamine (TPA) units. The synthetic route involved a green preparation of 5-(pentafluorophenyl)dipyrromethane, condensation with pentafluorobenzaldehyde, and DDQ oxidation to afford the target corrole. In parallel, a TPA-based chalcone derivative was obtained and introduced via regioselective nucleophilic aromatic substitution. The resulting photoactive corrole–TPA conjugate exhibited efficient electropolymerization, retaining the corrole chromophore while forming conductive TPB-linked films (TPB, tetraphenylbenzidine). Spectroelectrochemical studies confirmed reversible redox activity, color switching, and electrochromic behavior, highlighting its potential as a building block for photo- and electroactive devices. Full article

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6 pages, 770 KB

Open AccessProceeding Paper

Triterpenoid bis-Amide Analogs via the Ugi Reaction

by Fidel Rodriguez-López, Cristian Saldana-Arredondo, Hugo A. García-Gutiérrez and Rocío Gámez-Montaño

Chem. Proc. 2025, 18(1), 30; https://doi.org/10.3390/ecsoc-29-26852 - 12 Nov 2025

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Abstract

Isocyanide-based multicomponent reactions, such as the Ugi four-component reaction, are among the most relevant synthetic tools in modern organic chemistry. They have been successfully applied in natural product science for the synthesis of natural product analogs, for example, carbohydrates and steroids. However, the [...] Read more.

Isocyanide-based multicomponent reactions, such as the Ugi four-component reaction, are among the most relevant synthetic tools in modern organic chemistry. They have been successfully applied in natural product science for the synthesis of natural product analogs, for example, carbohydrates and steroids. However, the synthesis of analogs of other important groups, like triterpenoids, remains rarely studied. In the present work, we report the synthesis of four bis-amides via the Ugi reaction starting from masticadienonic acid, a triterpenoid isolated from Pistacia mexicana. Full article

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8 pages, 1559 KB

Open AccessProceeding Paper

Chiral DPP Thin Films: Unlocking Circularly Polarized Light for Next-Gen Optoelectronics

by Alessia Arrigoni, Simone Molinaro, Federico Turco, Eleonora Sofia Cama, Chiara Botta, Umberto Giovanella, Benedetta Maria Squeo and Mariacecilia Pasini

Chem. Proc. 2025, 18(1), 31; https://doi.org/10.3390/ecsoc-29-26916 - 13 Nov 2025

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Abstract

We report the synthesis and characterization of the two enantiomeric forms of a thienyl-substituted diketopyrrolopyrrole (DPP) derivative bearing chiral alkyl chains. Thin films were prepared either by spin-coating and drop-casting and analyzed by UV–Visible absorption, electronic circular dichroism (ECD), and circularly polarized (CP) [...] Read more.

We report the synthesis and characterization of the two enantiomeric forms of a thienyl-substituted diketopyrrolopyrrole (DPP) derivative bearing chiral alkyl chains. Thin films were prepared either by spin-coating and drop-casting and analyzed by UV–Visible absorption, electronic circular dichroism (ECD), and circularly polarized (CP) luminescence (CPL). ECD spectra confirmed the opposite chirality of the (R) and (S) isomers, while CPL measurements of the S enantiomer demonstrated solid-state chiroptical activity. Preliminary device tests showed promising optoelectronic behavior, highlighting these chiral DPP materials as potential candidates for CP organic light-emitting diodes (CP-OLEDs) applications, combining strong chiroptical response with good film quality. Full article

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9 pages, 317 KB

Open AccessProceeding Paper

Synthesis of Biologically Active Arginine Derivatives Derived from Salicylamide

by Martin Šanda and Aleš Imramovský

Chem. Proc. 2025, 18(1), 32; https://doi.org/10.3390/ecsoc-29-26862 - 12 Nov 2025

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Abstract

Peptidomimetics represent a promising group of biologically active compounds with broad therapeutic potential that mimic naturally occurring peptides while overcoming their limitations. In this study, novel peptidomimetics derived from salicylic acid and arginine were designed, synthesized and characterized. The synthesis was carried out [...] Read more.

Peptidomimetics represent a promising group of biologically active compounds with broad therapeutic potential that mimic naturally occurring peptides while overcoming their limitations. In this study, novel peptidomimetics derived from salicylic acid and arginine were designed, synthesized and characterized. The synthesis was carried out through stepwise building of the peptidomimetic scaffold via Steglich amidation, with subsequent side-chain functionalization by guanidylation affording selected arginine derivatives. In conclusion, synthetic approach was verified by repetition and compounds were isolated in quality suitable for biological testing. Full article

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8 pages, 576 KB

Open AccessProceeding Paper

Therapeutic Potential of 1-Deazapurines as Alpha-Glucosidase Inhibitors: Molecular Docking and Pharmacokinetic Evaluation

by Faiza Boukli-Hacene, Hocine Allali, Sabri Ahmed Cherrak, Wassila Soufi and Said Ghalem

Chem. Proc. 2025, 18(1), 33; https://doi.org/10.3390/ecsoc-29-26911 - 1 Dec 2025

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Abstract

Type 2 diabetes mellitus remains a critical metabolic disorder requiring novel therapeutic approaches. In this work, a library of 1-deazapurine derivatives was evaluated as α-glucosidase inhibitors through molecular docking with MOE software. The three top-ranked ligands—Methyl 6-(2-hydroxybenzoyl)-3-(2-phenylethyl)imidazo[4,5-b] pyridine-5-carboxylate (–6.1247 kcal/mol), 5-(furan-2-yl)-3-(4-methoxybenzyl)-2-phenyl-7- (trifluoromethyl)imidazo[4,5-b]pyridine (–5.7030 [...] Read more.

Type 2 diabetes mellitus remains a critical metabolic disorder requiring novel therapeutic approaches. In this work, a library of 1-deazapurine derivatives was evaluated as α-glucosidase inhibitors through molecular docking with MOE software. The three top-ranked ligands—Methyl 6-(2-hydroxybenzoyl)-3-(2-phenylethyl)imidazo[4,5-b] pyridine-5-carboxylate (–6.1247 kcal/mol), 5-(furan-2-yl)-3-(4-methoxybenzyl)-2-phenyl-7- (trifluoromethyl)imidazo[4,5-b]pyridine (–5.7030 kcal/mol), and 3-[2-phenylethyl]-5-thio phen-2-yl-7-(trifluoromethyl)imidazo[4,5-b]pyridine (–5.5403 kcal/mol)—were further validated by molecular dynamics simulations. ADMET and drug-likeness predictions confirmed favourable pharmacokinetic behaviour, gastrointestinal absorption, and oral bioavailability. These findings highlight 1-deazapurines as promising scaffolds for developing new α-glucosidase inhibitors targeting type 2 diabetes. Full article

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9 pages, 1543 KB

Open AccessProceeding Paper

Functionalization and Characterization of New Chitosan Derivatives Obtained by 1,3-Dipolar Cycloaddition Reaction (CuAAC)

by Johana Gutierrez-Guzmán, Christian David Alcívar-León, Verónica Jeanneth Taco-Taco, Ronny Flores and Pablo M. Bonilla-Valladares

Chem. Proc. 2025, 18(1), 34; https://doi.org/10.3390/ecsoc-29-26927 - 13 Nov 2025

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Abstract

Chitosan is a biopolymer with excellent properties such as biodegradability, biocompatibility, bioactivity, and non-toxicity, making it an attractive material for various applications. In this study, to enhance these properties particularly for the development of food coatings chitosan derivatives (1,2,3-triazoles) were synthesized via microwave-assisted [...] Read more.

Chitosan is a biopolymer with excellent properties such as biodegradability, biocompatibility, bioactivity, and non-toxicity, making it an attractive material for various applications. In this study, to enhance these properties particularly for the development of food coatings chitosan derivatives (1,2,3-triazoles) were synthesized via microwave-assisted 1,3-dipolar cycloaddition (CuAAC) using different terminal alkynes. The resulting compounds were obtained in high yields 79.7–88.0% and characterized by vibrational (IR) and electronic (UV–Visible) spectroscopy. Films were formed by combining the derivatives with PVA and characterized using differential scanning calorimetry (DSC), tensile strength testing, and water vapor permeability analysis. The resulting films exhibited improved mechanical properties, homogeneous thicknesses, low-porosity surfaces, and favorable barrier properties, highlighting their potential applicability as food coating materials. Full article

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6 pages, 937 KB

Open AccessProceeding Paper

Pest Control from Sustainable Resources: A Virtual Screening for Modulators of Odour Receptors in Drosophila melanogaster

by Milena Ivkovic, Jelena Nakomcic, Jelena Kvrgic, Milica Andrejev, Milan Ilic, Natasa Jovanovic Ljeskovic and Mire Zloh

Chem. Proc. 2025, 18(1), 35; https://doi.org/10.3390/ecsoc-29-26884 - 13 Nov 2025

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Abstract

Odorant receptors (ORs) in Drosophila melanogaster represent important proteins of the insect’s olfactory system, enabling the detection of environmental cues such as food sources, host plants, and mating signals. Their modulation by natural ligands offers a sustainable strategy for pest management, particularly through [...] Read more.

Odorant receptors (ORs) in Drosophila melanogaster represent important proteins of the insect’s olfactory system, enabling the detection of environmental cues such as food sources, host plants, and mating signals. Their modulation by natural ligands offers a sustainable strategy for pest management, particularly through the use of bioactive compounds obtained from agricultural crop and food production residues (ACFPR). In this study, as a model we employed the AlphaFold-predicted structure of the odorant receptor Q9W1P8 for structure-based virtual screening. Molecular docking was carried out using GNINA, a deep learning-enhanced docking tool. Screening of 164 ACFPR-derived compounds from different sources revealed several strong binders, including α-tomatine, peonidin 3-rutinoside, and cinnamtannin B1. Predicted binding modes support the role of plant-derived molecules as candidate modulators of insect olfactory receptors. These findings highlight the utility of integrating AlphaFold models with advanced docking platforms to support the development of sustainable pest management strategies. Full article

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9 pages, 1401 KB

Open AccessProceeding Paper

Oxazole-Based Compounds: Synthesis and Anti-Inflammatory Studies

by Sofia Gomes, Daniela Correia da Silva, David M. Pereira and M. Sameiro T. Gonçalves

Chem. Proc. 2025, 18(1), 36; https://doi.org/10.3390/ecsoc-29-26668 - 11 Nov 2025

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Abstract

A series of linear and angular naphthoxazoles bearing chlorophenyl or aminochlorophenyl substituents at position 2 of the tricyclic system were synthesized and their anti-inflammatory potential was evaluated. Synthesized molecules proved to inhibit multiple pro-inflammatory pathways, providing valuable insights for future drug design. Full article

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8 pages, 1472 KB

Open AccessProceeding Paper

Chitosan-Based Biosorption: A Sustainable Approach for Heavy Metal Removal from Wastewater

by Imane Lansari, Khadidja Tizaoui and Belkacem Benguella

Chem. Proc. 2025, 18(1), 37; https://doi.org/10.3390/ecsoc-29-26919 - 28 Nov 2025

Viewed by 344

Abstract

This study investigates the application of natural chitosan as an efficient adsorbent for the removal of heavy metals from aqueous solutions. Experimental results showed that Mn(II), Co(II), and Ni(II) ions were effectively retained on the chitosan surface. Kinetic analysis revealed a preferential adsorption [...] Read more.

This study investigates the application of natural chitosan as an efficient adsorbent for the removal of heavy metals from aqueous solutions. Experimental results showed that Mn(II), Co(II), and Ni(II) ions were effectively retained on the chitosan surface. Kinetic analysis revealed a preferential adsorption order of Co(II) > Mn(II) > Ni(II), following a pseudo-second-order model with rapid kinetics. Equilibrium adsorption capacities were influenced by initial concentration, temperature, and pH. Thermodynamic analysis indicated that the adsorption process was exothermic and physical in nature. Overall, chitosan proved to be a promising and cost-effective adsorbent for water decontamination. Full article

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9 pages, 1501 KB

Open AccessProceeding Paper

LIFE.PTML Model Development Targeting Calmodulin Pathway Proteins

by Maider Baltasar-Marchueta, Naia López, Sonia Arrasate, Matthew M. Montemore and Humberto González-Díaz

Chem. Proc. 2025, 18(1), 38; https://doi.org/10.3390/ecsoc-29-26890 - 3 Dec 2025

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Abstract

Developing predictive models for drug efficacy is challenged by the complexity and heterogeneity of bioassay data. Here, we present LIFE.PTML, which is a methodology integrating drug Lifecycle (L), Information Fusion (IF), Encoding (E), Perturbation Theory (PT), and Machine Learning (ML) to predict compound [...] Read more.

Developing predictive models for drug efficacy is challenged by the complexity and heterogeneity of bioassay data. Here, we present LIFE.PTML, which is a methodology integrating drug Lifecycle (L), Information Fusion (IF), Encoding (E), Perturbation Theory (PT), and Machine Learning (ML) to predict compound activity across diverse experimental conditions. Using a dataset of 3748 molecule–assay combinations targeting calmodulin (CaM) and related proteins, LIFE.PTML combines chemical and protein descriptors, quantifies experimental variability via perturbation operators, and trains non-linear classifiers, including XGBoost and Gradient Boosting. XGBoost achieved the best performance, with 88.9% test accuracy and an ROC AUC of 0.959, while feature importance analysis highlighted contributions from both drug- and protein-level descriptors. The results demonstrate that LIFE.PTML provides a robust, flexible, and interpretable framework for predictive chemoinformatics, facilitating the integration of multi-source data for drug discovery applications. Full article

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4 pages, 384 KB

Open AccessProceeding Paper

A Computational Study to Determine Thermodynamic Properties for Hydrogen Production from Sodium Borohydride Reaction

by Gamze Özçakır

Chem. Proc. 2025, 18(1), 39; https://doi.org/10.3390/ecsoc-29-26733 - 11 Nov 2025

Viewed by 111

Abstract

Because of fossil fuel depletion and its inevitable danger to the environment, researchers have worked on alternative fuel sources like hydrogen (H₂), which can be obtained via renewable energy sources like biomass, solar, geothermal, ocean, wind, hydropower, and nuclear. H₂ [...] Read more.

Because of fossil fuel depletion and its inevitable danger to the environment, researchers have worked on alternative fuel sources like hydrogen (H₂), which can be obtained via renewable energy sources like biomass, solar, geothermal, ocean, wind, hydropower, and nuclear. H₂ has many advantages. It has a high heating value compared to traditional fossil fuels. It can be synthesized from water or biomass without releasing any greenhouse gases (GHGs). Nowadays, the most popular hydrogen production methods are sodium borohydride (NaBH₄) hydrolysis, photocatalysis, and water electrolysis. Among them, the NaBH₄ hydrolysis reaction is preferred due to its advantages. It is possible to reach high hydrogen generation rates under mild conditions with this reaction. In this work, thermodynamic analysis was carried out with Gaussian 09W software. At first, the products and reactants of the reaction were drawn. Then, enthalpy and free energy information were taken for the reaction. Calculations were carried out via the Hartree–Fock Method for each molecule. Basis set was selected as 6-31G(d). Reaction conditions were assumed as 298 K and 1 atm. As a result of the computations, the enthalpy and free energy of the reaction were found as −58.0315 kcal/mol and −72.6141 kcal/mol, respectively. This means that this reaction was exothermic because of the negative sign of enthalpy, and the negative sign of Gibbs energy is related to spontaneous reaction. Full article

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4 pages, 913 KB

Open AccessProceeding Paper

Catalysis-Free Microwave-Assisted Synthesis of Biscoumarins with Chromone Group by a Multicomponent Process

by Edna Ximena Aguilera Palacios, Gustavo Antonio Pasquale, Valeria Palermo, Marcelo César Murguía, Ángel Gabriel Sathicq and Gustavo Pablo Romanelli

Chem. Proc. 2025, 18(1), 40; https://doi.org/10.3390/ecsoc-29-26844 - 12 Nov 2025

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Abstract

In this work, biscoumarin molecules were obtained by a multicomponent reaction, without catalysts, under thermal heating or microwave irradiation. First, optimization tests were performed using benzaldehyde and 4-hydroxycoumarin as starting substrates. The optimal temperature (100 °C), solvent (1-propanol), and reaction time (4 h [...] Read more.

In this work, biscoumarin molecules were obtained by a multicomponent reaction, without catalysts, under thermal heating or microwave irradiation. First, optimization tests were performed using benzaldehyde and 4-hydroxycoumarin as starting substrates. The optimal temperature (100 °C), solvent (1-propanol), and reaction time (4 h for conventional heating and 1 h for microwave irradiation) were then employed for the reaction between 4-hydroxycoumarin and different 3-formylchromones to obtain biscoumarins. Good yields and selectivity, which in most cases were greater than 65%, both with conventional thermal heating and microwave radiation, were achieved. Full article

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8 pages, 765 KB

Open AccessProceeding Paper

Molecular Docking and ADME-T Analysis of Cytotoxic Quinoline Derivatives: Potential Applications for the Treatment of Skin Cancer

by Faiza Asli and Imane Bensahbane

Chem. Proc. 2025, 18(1), 41; https://doi.org/10.3390/ecsoc-29-26732 - 11 Nov 2025

Viewed by 165

Abstract

Recent advances in computational drug discovery have significantly improved the search for effective treatments for skin cancer, where molecular docking and pharmacokinetics play an important role in identifying new drug-like compounds. This study explores the inhibitory potential of pyrrolopyrazole (4BKY), an enzyme linked [...] Read more.

Recent advances in computational drug discovery have significantly improved the search for effective treatments for skin cancer, where molecular docking and pharmacokinetics play an important role in identifying new drug-like compounds. This study explores the inhibitory potential of pyrrolopyrazole (4BKY), an enzyme linked to skin cancer progression, using 62 cytotoxic quinoline derivatives. Among these, Ligand 1 and Ligand 4 demonstrated the strongest binding affinities, with docking scores of −8.9519 kcal/mol and −8.7030 kcal/mol, respectively. Their enhanced stability and interaction with key residues GLU 87 and CYS 89 suggest promising inhibitory properties. In addition to docking analysis, these compounds underwent ADMET (Absorption, Distribution, Metabolism, and Excretion) analysis profiling using SWISSADME and pkCSM, to assess their pharmacokinetic Additionally, toxicity assessment was performed using the ProTox-II web server, predicting mutagenicity, carcinogenicity, immunotoxicity, and hepatic toxicity. Findings indicate favorable drug-likeness, efficient synthesis, and compliance with Lipinski’s rule of five, supporting their viability as targeted skin cancer therapeutics. Based on these results, Ligand 1 and Ligand 4 emerge as strong candidates for further research and development in oncology. Future studies will focus on experimental validation and clinical trials to confirm their effectiveness and safety, potentially paving the way for innovative skin cancer treatment strategies involving quinoline-based compounds. Full article

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8 pages, 1017 KB

Open AccessProceeding Paper

Preparation, Characterization and in Silico Study of Some Pyrimidine Derivatives That Contain a Chalcone Group and Study of Their Biological Activity

by Salwa R. Abdulameer, Raad Saad Jihad and Hiba Salman Alghanmy

Chem. Proc. 2025, 18(1), 42; https://doi.org/10.3390/ecsoc-29-26827 - 12 Nov 2025

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Abstract

An important class of heterocyclic chemicals are pyrimidine derivatives, providing a wide spectrum of biological activities in the form of antibacterial, antifungal, anti-HIV, anti-hypertensive, anti-inflammatory, anti-cancer, anti-convulsant, anti-depressant, and anti-tuberculosis acts. The chalcone group also has a significant impact on the pharmacological activity [...] Read more.

An important class of heterocyclic chemicals are pyrimidine derivatives, providing a wide spectrum of biological activities in the form of antibacterial, antifungal, anti-HIV, anti-hypertensive, anti-inflammatory, anti-cancer, anti-convulsant, anti-depressant, and anti-tuberculosis acts. The chalcone group also has a significant impact on the pharmacological activity of compounds used for therapeutic purposes, acting as antibiotics, antioxidants, and anti-cancer agents. In this research, the derivative 1-(4-(4-(dimethylamino)-2-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl) ethan-1-one was prepared. From the reaction of thiourea with acetyl acetone and 4-dimethylamino-2-hydroxybenzaldehyde, the product was then reacted with some aldehydes in the presence of ethanol and a little hydrochloric acid as a catalyst, after which the product was reacted with some aldehydes to prepare chalcone. The prepared derivatives were characterized by FT-IR, ¹H-NMR, and ¹³C-NMR spectra, the melting point was measured, and the biological activity of the prepared compounds as antibacterials was studied. Molecular docking also determined the anti-breast cancer potential of these derivatives by docking the prepared derivatives with PDB:3eqm protein using the MOE 2015.10 program. The prepared compounds showed good efficacy as antibacterial agents against Gram-negative bacteria at diluted concentrations. Additionally, molecular docking studies demonstrated good efficacy of some derivatives as breast cancer inhibitors, along with a study of the toxic effects of the prepared compounds using the ProTox 3.0 program prediction of toxicity of chemicals. Full article

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6 pages, 302 KB

Open AccessProceeding Paper

Prediction of n-Octanol/Water Partition Coefficients (Kow) for Pesticides Using a Multiple Linear Regression-Based QSPR Model

by Youssouf Driouche, Meriem Ferfar, Amina Dridi, Amel Soussa, Ines Bekhouche, Souad Narsis, Rachida Mansouri and Souad Yahi

Chem. Proc. 2025, 18(1), 43; https://doi.org/10.3390/ecsoc-29-26731 - 11 Nov 2025

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Abstract

This study developed a QSPR model to predict the n-octanol/water partition coefficient (log Kow) of 56 pesticides. Molecular descriptors were calculated using Dragon software. A genetic algorithm and variable subset selection identified key descriptors. The model, built by multiple linear regression, showed strong [...] Read more.

This study developed a QSPR model to predict the n-octanol/water partition coefficient (log Kow) of 56 pesticides. Molecular descriptors were calculated using Dragon software. A genetic algorithm and variable subset selection identified key descriptors. The model, built by multiple linear regression, showed strong performance (R² = 0.9322, Q²_LOO = 0.9089, Q²_ext = 0.9277). The dataset was split using the Kennard-Stone algorithm to ensure representative sampling. Internal and external validations confirmed robustness and predictive power. This model offers a reliable tool for estimating log Kow, supporting environmental risk assessment and the evaluation of pesticide behavior and toxicity. Full article

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8 pages, 1716 KB

Open AccessProceeding Paper

Virtual Screening of Argentinian Natural Products to Identify Anti-Cancer Aurora Kinase A Inhibitors: A Combined Machine Learning and Molecular Docking Approach

by Génesis Cartagena, Evelin Jadán and Juan Diego Guarimata

Chem. Proc. 2025, 18(1), 44; https://doi.org/10.3390/ecsoc-29-26728 - 11 Nov 2025

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Abstract

The Aurora kinase A (Aurora-A), overexpressed in cancer cells, represents a promising anti-cancer therapeutic target due to its role in mitotic progression and chromosome instability. Aurora-A contains a recently described drug pocket within its Targeting Protein for Xklp2 (TPX2) interaction site, offering a [...] Read more.

The Aurora kinase A (Aurora-A), overexpressed in cancer cells, represents a promising anti-cancer therapeutic target due to its role in mitotic progression and chromosome instability. Aurora-A contains a recently described drug pocket within its Targeting Protein for Xklp2 (TPX2) interaction site, offering a promising target for small-molecule disruption and selective inhibition. In this study, 1281 natural products from Argentina’s database (NaturAr), encompassing chemically diverse and structurally rich metabolites, were evaluated using a machine learning model based on molecular fingerprints and variational autoencoders (VAEs) to predict inhibitory activity with high-throughput efficiency. From this initial screening, 624 compounds were classified as active type against Aurora-A, and subsequently subjected to molecular docking using FRED software (v4.3.0.3) against the Aurora-A crystal structure (PDB: 5OSD), focusing on the TPX2-binding interface. Among them, 117 compounds with various scaffolds showed better binding scores than the co-crystallized ligand, highlighting their potential to interact with the druggable target site through stable and specific molecular contacts. This workflow effectively prioritized compounds of natural origin from Argentina for the discovery of new Aurora-A kinase inhibitors, demonstrating the value of integrating AI-driven screening with structure-based modeling. These findings highlight the identification of novel scaffolds with high binding potential, offering promising starting points for the development of selective Aurora-A inhibitors. Full article

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7 pages, 1233 KB

Open AccessProceeding Paper

Synthesis and Characterization of 6-(1,3-dimethylureido) dibenzo[c,e][1,2]oxaphosphinine 6-oxide

by Marco Bortoluzzi, Valentina Beghetto and Valeria Gagliardi

Chem. Proc. 2025, 18(1), 45; https://doi.org/10.3390/ecsoc-29-26714 - 11 Nov 2025

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Abstract

The compound 6-(1,3-dimethylureido)dibenzo[c,e][1,2]oxaphosphinine 6-oxide was synthesized in a single step, under mild reaction conditions, from the commercially available H-phosphinate 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide (DOPO) and 1,3-dimethylurea in the presence of a mild oxidant and triethylamine. The reaction led to the formation [...] Read more.

The compound 6-(1,3-dimethylureido)dibenzo[c,e][1,2]oxaphosphinine 6-oxide was synthesized in a single step, under mild reaction conditions, from the commercially available H-phosphinate 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide (DOPO) and 1,3-dimethylurea in the presence of a mild oxidant and triethylamine. The reaction led to the formation of a P–N bond between the phosphoryl group and one of the urea nitrogen atoms. The compound was spectroscopically characterized, and thermal properties were investigated. Full article

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8 pages, 435 KB

Open AccessProceeding Paper

Synthesis and Tactics of Organic Synthesis of 6-(5-mercapto-4R-4H-1,2,4-triazol-3-YL)pyrimidine-2,4(1H,3H)-dione Derivatives

by Yuriy Karpenko

Chem. Proc. 2025, 18(1), 46; https://doi.org/10.3390/ecsoc-29-26848 - 12 Nov 2025

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Abstract

Synthesis of 6-(5-mercapto-4R-4H-1,2,4-triazol-3-yl)pyrimidine-2,4(1H,3H)-dione derivatives offer a versatile platform for the development of new heterocyclic compounds. These molecules combine the biologically relevant 1,2,4-triazole ring, known for its antimicrobial and antioxidant properties, with a pyrimidine-2,4-dione core structurally related to [...] Read more.

Synthesis of 6-(5-mercapto-4R-4H-1,2,4-triazol-3-yl)pyrimidine-2,4(1H,3H)-dione derivatives offer a versatile platform for the development of new heterocyclic compounds. These molecules combine the biologically relevant 1,2,4-triazole ring, known for its antimicrobial and antioxidant properties, with a pyrimidine-2,4-dione core structurally related to vitamin B₁₃ (orotic acid), essential in nucleic acid metabolism. This dual structure opens a wide spectrum of synthetic possibilities, particularly in heterocyclization reactions. The synthesis usually begins with the formation of the triazole ring through cyclocondensation of thiosemicarbazides with appropriate carbonyl precursors, followed by functionalization of the thiol group via S-alkylation or S-arylation. Full article

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8 pages, 641 KB

Open AccessProceeding Paper

Synthetic Cathinone Impact on the Protein Profile of Intestinal Caco-2 Cells

by Mariana Meneses, Helena Gaspar and Rita Pacheco

Chem. Proc. 2025, 18(1), 47; https://doi.org/10.3390/ecsoc-29-26693 - 11 Nov 2025

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Abstract

The global rise in New Psychoactive Substances (NPS), particularly synthetic cathinones, poses significant public health concerns due to their association with toxicity and fatalities. With oral intake a common route of consumption, understanding their effects on the human intestinal epithelium is essential but [...] Read more.

The global rise in New Psychoactive Substances (NPS), particularly synthetic cathinones, poses significant public health concerns due to their association with toxicity and fatalities. With oral intake a common route of consumption, understanding their effects on the human intestinal epithelium is essential but remains poorly explored. This study investigates the impact of four synthetic cathinones—3-CIC (3-chloro-N-isopropylcathinone), 4-CIC (4-chloro-N-isopropylcathinone), 3-Cl-TBC (3-chloro-terc-butylcathinone, bupropion), and 4-Cl-TBC (4-chloro-terc-butylcathinone)—using Caco-2 cells, focusing on protein expression changes. The results revealed a reduced protein content, with 3-CIC producing the most significant effects, including the up-regulation of 40–50 kDa proteins. These findings suggest pathway disruptions requiring further mechanistic investigation. Full article

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6 pages, 443 KB

Open AccessProceeding Paper

Preliminary Studies on the Biosynthesis of Microbial Inulinase by Aspergillus niger ICCF 92

by Mariana Gratiela Vladu, Mihaela Carmen Eremia, Dana Maria Miu, Gabriela Valeria Savoiu and Maria Monica Petrescu

Chem. Proc. 2025, 18(1), 48; https://doi.org/10.3390/ecsoc-29-26690 - 11 Nov 2025

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Abstract

Modern diets are high in fructans, which may lead to abdominal discomfort, particularly in sensitive individuals. Microbial inulinase, an enzyme that hydrolyzes inulin into fructose and fructo-oligosaccharides (FOS), has significant prebiotic potential and may contribute to the prevention of metabolic disorders by enhancing [...] Read more.

Modern diets are high in fructans, which may lead to abdominal discomfort, particularly in sensitive individuals. Microbial inulinase, an enzyme that hydrolyzes inulin into fructose and fructo-oligosaccharides (FOS), has significant prebiotic potential and may contribute to the prevention of metabolic disorders by enhancing fructan digestion. This study investigates inulinase production by the Aspergillus niger ICCF 92 strain under various growth conditions. Three carbon sources (inulin, molasses, and carob pod decoction), the time required for biosynthesis processes, and stirring speed were evaluated for their influence on inulinase activity. Nitrogen sources included yeast extract, ammonium nitrate, and ammonium phosphate. Process monitoring included pH measurement, protein quantification via the Bradford assay, and inulinase activity assessment using the 3,5-dinitrosalicylic acid method. The highest inulinase production (38.29 U/mL) and protein concentration (0.7548 mg/mL) were achieved after 14 days of static fermentation with carob pod decoction as the carbon source. Full article

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6 pages, 1413 KB

Open AccessProceeding Paper

Integration of CO/PES Support Modules for Enhancement of Modified Chitosan-Filtration Membranes

by Anthony C. Ogazi

Chem. Proc. 2025, 18(1), 49; https://doi.org/10.3390/ecsoc-29-26722 - 11 Nov 2025

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Abstract

This study evaluated the impact of cotton (CO) and polyester (PES) fabric support modules on the filtering efficiency of chitosan/silver nanoparticles/graphene oxide (CS/AgNP/GO). The experimental results showed that both CO and PES fabrics may serve as excellent support modules for CS/AgNP/GO composite membranes, [...] Read more.

This study evaluated the impact of cotton (CO) and polyester (PES) fabric support modules on the filtering efficiency of chitosan/silver nanoparticles/graphene oxide (CS/AgNP/GO). The experimental results showed that both CO and PES fabrics may serve as excellent support modules for CS/AgNP/GO composite membranes, enhancing water permeability and greatly improving the filtration process. The effectiveness of the membrane separation process depends on how the molecules in the composite structure interact with the supporting components. Both fabric-supported modules improved the wettability of the membrane; however, the CO is more hydrophilic than the PES of roughly the same thickness. This was attributed to improved wettability and capillary pore diameters inside the molecular structure of the CO-supported membrane, in contrast to the PES-supported modified CS composite within the same timeframe, confirming a higher adhesive force resulting from heightened hydrophilicity. The improved chemical bonding between the CS composite and the support materials resulted in an increase in mechanical properties. The maximum tensile strength of 48.46 MPa was attained by the CO-supported composite, followed by the PES-supported modified CS filtration membrane (43.73 MPa), while the non-fabric-supported membrane exhibited the lowest tensile strength of 37.23 MPa with the highest elongation at break (64.2%). Full article

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5 pages, 177 KB

Open AccessProceeding Paper

Development of Liposomal and Polymeric Nanocarriers for Luteolin Delivery: A Senolytic-Oriented Approach

by Fawzia Sha’at, Ramona-Daniela Pavaloiu, Maria-Monica Petrescu, Mihaela Carmen Eremia, Dana Miu, Teodor-Mihai Florescu, Diana-Ioana Cristea and Gabriela Savoiu

Chem. Proc. 2025, 18(1), 50; https://doi.org/10.3390/ecsoc-29-26859 - 12 Nov 2025

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Abstract

Luteolin is a naturally occurring flavonoid with growing interest for its senolytic properties. However, its poor water solubility and low bioavailability limit clinical application. This study aimed to develop and compare two types of nanocarriers, liposomes and polymeric nanoparticles, for the efficient delivery [...] Read more.

Luteolin is a naturally occurring flavonoid with growing interest for its senolytic properties. However, its poor water solubility and low bioavailability limit clinical application. This study aimed to develop and compare two types of nanocarriers, liposomes and polymeric nanoparticles, for the efficient delivery of luteolin in senolytic therapies. Liposomes with luteolin were prepared using the lipid film hydration method, followed by sonication and extrusion. Polymeric nanoparticles were developed via the nanoprecipitation method using pullulan acetate, a hydrophobic derivative obtained by chemical functionalization of pullulan. Pullulan was biosynthesized over 72 h using the microorganism Aureobasidium pullulans ICCF 36 (from CMII–INCDCF-ICCF). The formulation used a polymer-to-luteolin ratio of 10:1 (g/g) and Pluronic F127 as a stabilizer. Nanoprecipitation was carried out under controlled conditions: stirring at 700 rpm and dropwise addition at 0.5 mL/min. Luteolin was successfully encapsulated in both delivery systems. Liposomes showed an encapsulation efficiency of 85.07 ± 0.09% and nanoscale diameter. Polymeric nanoparticles demonstrated an encapsulation efficiency of 74.87 ± 0.05%, nanometric size and a formulation yield of 73.29 ± 0.09%. Both liposomal and polymeric nanoparticle systems effectively encapsulated luteolin, with high efficiency and yield. The formulations present promising potential for use in senolytic therapies, targeting age-related cellular dysfunction. Further studies will assess their release kinetics, biological activity, and senolytic effects in vitro and in vivo. Full article

6 pages, 3059 KB

Open AccessProceeding Paper

Insilico Evaluation of Chrome-4-One Derivatives as a Potential α-Glucosidase Inhibitor: Molecular Docking and ADMET Profiling

by Ibrahim Gidado, Abubakar Sadiq Bello, Yusuf Adamu Gatugel, Modu Ibrahim and Yusuf Inuwa

Chem. Proc. 2025, 18(1), 51; https://doi.org/10.3390/ecsoc-29-26856 - 12 Nov 2025

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Abstract

Diabetes is a chronic metabolic disorder characterized by persistently high blood glucose levels due to insulin malfunction, defective insulin secretion, or both. Chromen-4-one, known to have diverse biological activity, is a core structure found in many natural products, particularly in the flavonoid and [...] Read more.

Diabetes is a chronic metabolic disorder characterized by persistently high blood glucose levels due to insulin malfunction, defective insulin secretion, or both. Chromen-4-one, known to have diverse biological activity, is a core structure found in many natural products, particularly in the flavonoid and isoflavonoid families. The study aims to explore the potential of Chrome-4-one derivatives as a potential antidiabetic agent through the α-glucosidase inhibition mechanism. The compounds were retrieved from the PubChem database, optimized, and prepared using ChemDraw 12.0, Spartan14, and UCSF Chimera. The post-docking analysis was performed using BIOVIA Discovery Studio. Theoretical oral bioavailability and toxicity predictions were performed using ADMETlab3.0. Molecular docking of the compounds against the α-glucosidase enzyme (PDB ID: 3A4A) was carried out using AutoDock Vina 1.2.5. According to Lipinski’s rule of five (5), all the ligands passed the oral bioavailability and are druggable. The binding score of all the ligands was better than the native ligand (−5.7 Kcal/mol) but slightly lower than that of Acarbose (−9.0 Kcal/mol), except for L7 (Myricetin), which equals the standard drug. The ligands revealed good interaction with the enzyme’s active site residues. The most notable interactions were hydrogen bonding, van der Waals, Pi–anion, Pi–cation, Pi–Pi T-shape, Pi–Sigma, and carbon–hydrogen bonds. The ligands interacted with the key catalytic residues: Asp352, Glu277, Glu411, Trp158, and Arg442, which are responsible for α-glucosidase inhibition. The result of the study suggests that the chrome-4-one derivatives have the potential to be utilized as a lead molecule for orally available α-glucosidase inhibitors. Full article

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6 pages, 704 KB

Open AccessProceeding Paper

Synthesis and New Reactions of 3,6-Diaminothieno[2,3-b]pyridine-5-carbonitriles

by Anton V. Korsunov, Vyacheslav K. Kindop, Alexander V. Bespalov, Darya Yu. Lukina and Victor V. Dotsenko

Chem. Proc. 2025, 18(1), 52; https://doi.org/10.3390/ecsoc-29-26857 - 12 Nov 2025

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Abstract

6-Aminopyridine-3,5-dicarbonitriles and 3,6-diamino-5-cyanothieno[2,3-b]pyridines are well known as compounds with a broad spectrum of bioactivity. In particular, such thienopyridines are known as inhibitors of scrapie prion infection replication and accumulation, as well as selective inhibitors of malaria plasmodia kinase-3 with a pronounced antimalarial effect. [...] Read more.

6-Aminopyridine-3,5-dicarbonitriles and 3,6-diamino-5-cyanothieno[2,3-b]pyridines are well known as compounds with a broad spectrum of bioactivity. In particular, such thienopyridines are known as inhibitors of scrapie prion infection replication and accumulation, as well as selective inhibitors of malaria plasmodia kinase-3 with a pronounced antimalarial effect. To expand the range of such compounds, we studied the reaction of 3,6-diaminothieno[2,3-b]pyridine-5-carbonitriles with chloroacetyl chloride. The analysis of the Fukui indices showed that in these compounds the amino group at the C(3) atom is the most reactive. In fact, the reaction with ClCH₂C(O)Cl leads to the predicted product. Other reactions of thienopyridines as well as data on the biological activity of the products are discussed. Full article

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7 pages, 988 KB

Open AccessProceeding Paper

Understanding the Therapeutic Potential of Quercetin and Resveratrol: Computational Insights into Antidiabetic Activity

by Mirna Markočević, Milena Ivković and Mire Zloh

Chem. Proc. 2025, 18(1), 53; https://doi.org/10.3390/ecsoc-29-26876 - 12 Nov 2025

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Abstract

The global population is ageing rapidly, with the number of people aged 60 and above expected to reach 2.1 billion by 2050. This shift is driving a rise in chronic diseases, including diabetes, which is projected to affect 592 million people by 2035. [...] Read more.

The global population is ageing rapidly, with the number of people aged 60 and above expected to reach 2.1 billion by 2050. This shift is driving a rise in chronic diseases, including diabetes, which is projected to affect 592 million people by 2035. These trends highlight the urgent need for novel therapeutic strategies and better understanding of disease mechanisms. Resveratrol and quercetin, two widely recognized polyphenols, are highly valued for their potent antioxidant and anti-inflammatory properties, demonstrating significant promise in mitigating and improving diabetic conditions by addressing core pathological features such as oxidative stress and insulin resistance. This study leverages computational chemistry techniques to elucidate the putative mechanisms of action of resveratrol and quercetin within the context of diabetic pathogenesis. To achieve this, a target prediction analysis was performed for both molecules using SwissTargetPrediction and EpigeneticTargetProfiler, followed by a structure-based target fishing utilizing TargetFisher. From the list of the predicted targets, we selected three key enzymes: monoamine oxidase A (MAO-A) and monoamine oxidase B (MAO-B), mitochondrial enzymes linked to oxidative stress and inflammation in diabetic conditions, and insulin-like growth factor 1 receptor (IGF-1R), which activates signalling pathways essential for insulin sensitivity and beta-cell function. These targets were chosen due to their established roles in metabolic signalling and oxidative pathways relevant to diabetes progression. Molecular docking analyses indicated the potential of quercetin and resveratrol to modulate the function of these enzymes and to confirm their viability for continued exploration of the therapeutic potential of these natural products in both combating metabolic ageing and managing diabetic disease. Full article

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5 pages, 636 KB

Open AccessProceeding Paper

Synthesis of New Nicotinamides Starting from Monothiomalonanilide

by Victor V. Dotsenko, Radmila N. Gornichenko, Ilya O. Kurochkin and Nicolai A. Aksenov

Chem. Proc. 2025, 18(1), 54; https://doi.org/10.3390/ecsoc-29-26683 - 11 Nov 2025

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Abstract

It is known that thioamides containing hydrogen atoms in the α-position of the thiocarbamoyl group exhibit a CH-acidic character. The purpose of the work: synthesis of new nicotinamide derivatives based on monothiomalondianilide and investigation of their properties. According to the known method, we [...] Read more.

It is known that thioamides containing hydrogen atoms in the α-position of the thiocarbamoyl group exhibit a CH-acidic character. The purpose of the work: synthesis of new nicotinamide derivatives based on monothiomalondianilide and investigation of their properties. According to the known method, we synthesized the initial monothiomalondianilide starting from phenyl isothiocyanate and acetylacetone. The reaction of monothiomalondianilide with arylidenemalonitriles, available by the Knoevenagel reaction, or with aromatic aldehydes and malonitrile in the presence of a base leads to the formation of cyclic Michael adducts—nicotinamide derivatives. New compounds have been studied spectrally (FTIR, NMR ¹H, ¹³C). Full article

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7 pages, 697 KB

Open AccessProceeding Paper

Amino Acid 1,2,4-Triazole Mimetics as Building Blocks of Peptides

by Evgenia Oleynik, Vera Dmitrieva, Anna Shmarina, Ekaterina Mikhina, Lyubov Grebenkina, Ekaterina Mitina, Olga Sineva and Andrey Matveev

Chem. Proc. 2025, 18(1), 55; https://doi.org/10.3390/ecsoc-29-26739 - 12 Nov 2025

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Abstract

Therapeutic peptides are a unique drug class due to their high-specificity binding with biological targets. However, the low bioavailability of peptides, as well as the lack of enzymatic stability, imposes a number of limitations on their biomedical application. A good strategy by which [...] Read more.

Therapeutic peptides are a unique drug class due to their high-specificity binding with biological targets. However, the low bioavailability of peptides, as well as the lack of enzymatic stability, imposes a number of limitations on their biomedical application. A good strategy by which to overcome these limitations is the use of peptidomimetics, which are able to imitate the binding and activity of peptides both in vitro and in vivo. Peptidomimetics can be obtained by combining natural and synthetic amino acids in a peptide sequence. Various five-membered heterocycles are often used as structural fragments of peptide imitators to fix the chain in a certain conformation and to increase proteolytic stability. The use of 5-aminomethyl-1,2,4-triazole-3-carboxylic acid derivatives as building blocks of peptidomimetic structures may be a very attractive strategy, in which the tautomeric 1,2,4-triazole fragment is capable of flexibly forming hydrogen bonds on the protein surface of the target. In this work, a number of ethyl 5-aminomethyl-1,2,4-triazole-3-carboxylates and their derivatives were synthesized as mimetics of aliphatic amino acids. Their use as building blocks for synthesizing peptidomimetics was demonstrated. In addition, through the use of a panel of pathogenic and model strains of microorganisms and fungi, we demonstrated the lack of independent activity of the amino acid 1,2,4-triazole mimetics synthesized. This similarity of the biological properties of the obtained mimetics and their natural analogues reveals their bioisosterism. The bioisosterism and geometric similarity of 1,2,4-triazole mimetics and natural amino acid highlights the potential of their use as building blocks for therapeutic peptides. Full article

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666 KB

Open AccessProceeding Paper

Synthesis and Biological Activity Evaluation In Silico of Bis(4-Hydroxy-6H-1,3-Oxazin-6-One) Derivatives and the Products of Their Alcoholysis

by Anastasia Andreevna Varvarkina, Denis Andreevich Kolesnik, Marina Pavlovna Novikova, Igor Pavlovich Yakovlev and Polina Olegovna Levshukova

Chem. Proc. 2025, 18(1), 56; https://doi.org/10.3390/ecsoc-29-26712 - 11 Nov 2025

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Abstract

Introduction: According to research data, 1,3-oxazines are pharmacologically active substances, as well as the substrates for the synthesis of heterocyclic and acyclic compounds. However, bis(1,3-oxazin-6-one) derivatives are little studied class of compounds, which makes their research a promising direction for the development [...] Read more.

Introduction: According to research data, 1,3-oxazines are pharmacologically active substances, as well as the substrates for the synthesis of heterocyclic and acyclic compounds. However, bis(1,3-oxazin-6-one) derivatives are little studied class of compounds, which makes their research a promising direction for the development of modern synthetic chemistry and pharmacy. The aim of this work is to obtain bis(4-hydroxy-6H-1,3-oxazin-6-ones), study their alcoholysis reaction, prove the structure of the obtained products and evaluate their pharmacological potential in silico. Methods: The reflux of isophthalic acid diamide with a twofold excess of substituted malonyl chloride in 1,2-dichloroethane for 15 h led to the production of bis(4-hydroxy-6H-1,3-oxazin-6-ones) (1, 2). As a result of their reflux with absolute ethanol for 5 h acyclic esters of malonamic acids (3, 4) formed. The structure of the obtained compounds was proved by ¹H and ¹³C NMR spectroscopy. The prediction of biological activity was carried out using the GUSAR and PASS online web resources. Results: The yields of compounds 1–4 were 90%, 90%, 93%, 89%, respectively, depending on the nature of the substituent at position C₅ of the oxazine cycle. According to the in silico assessment of biological activity, bis(1,3-oxazine-6-ones) exhibited high probability of antitumor activity, while ethyl esters of malonamic acids showed promising anxiolytic, antieczematous, fibrinolytic activities. Conclusions: New bridging 1,3-oxazin-6-ones were synthesized. The reaction of their cleavage by absolute ethanol to malonamic acid esters was studied. The potential biological activity was predicted in silico. Full article

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10 pages, 1624 KB

Open AccessProceeding Paper

Identification and Synthesis of Semiochemical Substances Analogues of Stink Bugs

by Gulnara Shakirzyanova, Ulugbek Togaev, Omon Kholbekov and Muxriddin Xudoynazarov

Chem. Proc. 2025, 18(1), 57; https://doi.org/10.3390/ecsoc-29-26741 - 12 Nov 2025

Viewed by 154

Abstract

Stink bugs (Hemiptera: Pentatomidae and Scutelleridae) produce a wide range of semiochemical compounds that function as pheromones, allomones, synomones, and kairomones. This study aimed to isolate, identify, and synthesize the main semiochemical components of the metathoracic glands of Aelia rostrata, A. melanota [...] Read more.

Stink bugs (Hemiptera: Pentatomidae and Scutelleridae) produce a wide range of semiochemical compounds that function as pheromones, allomones, synomones, and kairomones. This study aimed to isolate, identify, and synthesize the main semiochemical components of the metathoracic glands of Aelia rostrata, A. melanota, Eurygaster integriceps, and E. maura. Extracts from male and female glands were analyzed using GC–MS, which revealed that (E)-2-hexen-1-ol acetate was the dominant compound in all four species. In addition, several α,β-unsaturated aldehydes with chain lengths of C6–C8, including (E)-2-hexenal, (E)-2-heptenal, (E)-2-octenal, and (E)-2-hexen-1-ol, were detected. These compounds are characterized by strong odors and irritant properties, acting as defensive allomones and alarm pheromones. Synthetic routes were developed for these key compounds. In particular, (E)-2-hexen-1-ol acetate was efficiently synthesized via acetylation of (E)-2-hexen-1-ol using acetic anhydride in the presence of 4-dimethylaminopyridine (DMAP) as a catalyst. This approach significantly reduced the reaction time to 30 min and improved the yield to 90%. Although DMAP is widely used in organic synthesis, the simplicity and efficiency of this optimized protocol for producing semiochemical analogues of stink bugs have not been previously reported. Preliminary trials with synthetic lures indicated their potential for pheromone-based monitoring of stink bug populations in cereal fields. The optimized semiochemical blends developed in this study are expected to contribute to integrated pest management strategies by enabling more effective detection and control of these economically important pests. Full article

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Open AccessProceeding Paper

Synthesis, Characterization, DFT Study, and In Silico Evaluation of a Thiophene-Thiazole Scaffolds as a Potential Mycobacterium tuberculosis CYP51 Inhibitor

by Rahul A. Shinde, Vishnu A. Adole and Bapu S. Jagdale

Chem. Proc. 2025, 18(1), 58; https://doi.org/10.3390/ecsoc-29-26901 - 13 Nov 2025

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Abstract

A thiazole–thiophene derivative, (E)-4-(2-(2-(1-(5-chlorothiophen-2-yl)ethylidene)hydrazinyl)thiazol-4-yl)benzonitrile (CTHTBN), was synthesized via a one-pot multicomponent reaction involving 5-chloro-2-acetylthiophene, thiosemicarbazide, and 4-(2-bromoacetyl)benzonitrile. The synthesized compound was characterized by FT-IR, ¹H NMR, and ¹³C NMR spectroscopy, confirming the formation of the title compound. [...] Read more.

A thiazole–thiophene derivative, (E)-4-(2-(2-(1-(5-chlorothiophen-2-yl)ethylidene)hydrazinyl)thiazol-4-yl)benzonitrile (CTHTBN), was synthesized via a one-pot multicomponent reaction involving 5-chloro-2-acetylthiophene, thiosemicarbazide, and 4-(2-bromoacetyl)benzonitrile. The synthesized compound was characterized by FT-IR, ¹H NMR, and ¹³C NMR spectroscopy, confirming the formation of the title compound. Density Functional Theory (DFT) calculations at the B3LYP/6-311G(d,p) level were performed to explore the electronic structure and reactivity of CTHTBN. The HOMO and LUMO energies were found to be −5.75 eV and −2.03 eV, respectively, with an energy gap (E_g) of 3.72 eV, suggesting a balanced chemical stability and reactivity. The dipole moment of 7.9381 Debye indicated substantial polarity, favorable for biological interactions. Global reactivity descriptors, including chemical hardness (η = 1.86 eV), chemical softness (σ = 0.5376 eV⁻¹), electronegativity (χ = 3.89 eV), electrophilicity index (ω = 4.07 eV), and maximum charge transfer capacity (ΔN_max = 2.09), further supported the molecule’s electronic competence. Molecular docking against M. tuberculosis CYP51 revealed a strong binding affinity (−8.8 kcal/mol), stabilized by π–sulfur contacts with MET79 and PHE83, π–π stacking with TYR76, and π–π T-shaped interactions with PHE83 and the heme cofactor. Additional π–alkyl interactions with LEU321, ALA325, and the heme group reinforced hydrophobic complementarity, confirming efficient accommodation of CTHTBN in the active site. These findings suggest that CTHTBN holds promising potential as an antimycobacterial agent targeting CYP51 and may be explored in future biological studies. Full article

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Open AccessProceeding Paper

Synthesis of a New Bis(1,2,4-Triazole) Derivative with Antimicrobial Activity

by Egor Vyacheslavovich Morozov, Denis Andreevich Kolesnik, Igor Pavlovich Yakovlev, Marina Vasilevna Sopova and Oleg Aleksandrovich Kolesnik

Chem. Proc. 2025, 18(1), 59; https://doi.org/10.3390/ecsoc-29-26734 - 11 Nov 2025

Viewed by 113

Abstract

The importance of 1,2,4-triazole derivatives in modern pharmaceuticals is very high. They find their application in drug therapy as antifungal, antifungal agents (fluconazole, intraconazole). It is worth noting that some 1,2,4-triazole compounds are used in therapy for the treatment of Alzheimer’s disease, and [...] Read more.

The importance of 1,2,4-triazole derivatives in modern pharmaceuticals is very high. They find their application in drug therapy as antifungal, antifungal agents (fluconazole, intraconazole). It is worth noting that some 1,2,4-triazole compounds are used in therapy for the treatment of Alzheimer’s disease, and new, more effective pharmacophores are being sought to create drugs for neurodegenerative diseases. We propose a modernized method for obtaining a new bis(1,2,4-triazole) derivative using the recyclization reaction of 4-hydroxy-2,5-disubstituted-1,3-6H-oxazin-6-ones with a bisnucleophilic reagent, which was m-phenylenedihydrazine. The method of preparation described in the literature did not lead to the expected products, so it was necessary to select new reaction conditions. 1,1′-(benzene-1,3-diyl)bis[5-benzyl-3-(4-nitrophenyl)-1H-1,2,4-triazole] was obtained by recyclization of 4-hydroxy-2-(4-nitrophenyl)-5-phenyl-6H-1,3-oxazin-6-one with m-phenylenedihydrazine dihydrochloride in absolute methanol in the presence of sodium methoxide for 48 h. The structure of the compound was confirmed by ¹H, ¹³C NMR spectroscopy, and mass spectrometry. Antifungal and antibacterial activities were determined by serial dilutions using meat-peptone broth and Sabouraud medium. The yield based on 4-hydroxy-2-(4-nitrophenyl)-5-phenyl-6H-1,3-oxazin-6-one was 76%. The obtained compound exhibited antimicrobial activity against Staphylococcus aureus with a minimum inhibitory concentration of 62.5 μg/mL and 125 μg/mL against Candida albicans. Full article

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Open AccessProceeding Paper

Styrene–Divinylbenzene Copolymers Functionalized with Amino Acid Groups: Synthesis and Physicochemical Characterization

by Adriana Popa, Aurelia Visa, Laura Cocheci, Lavinia Lupa, Milica Țară-Lungă Mihali and Ecaterina Stela Dragan

Chem. Proc. 2025, 18(1), 60; https://doi.org/10.3390/ecsoc-29-26721 - 11 Nov 2025

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Abstract

This work investigates the physicochemical characterization of two poly(styrene-co-divinylbenzene) copolymer supports, containing 6.7% and 15% divinylbenzene, functionalized with glycine. The resulting copolymers were characterized using Fourier transform infrared spectroscopy, thermogravimetric analysis, energy-dispersive X-ray spectroscopy, and scanning electron microscopy. The degree of amino acid [...] Read more.

This work investigates the physicochemical characterization of two poly(styrene-co-divinylbenzene) copolymer supports, containing 6.7% and 15% divinylbenzene, functionalized with glycine. The resulting copolymers were characterized using Fourier transform infrared spectroscopy, thermogravimetric analysis, energy-dispersive X-ray spectroscopy, and scanning electron microscopy. The degree of amino acid functionalization was estimated by statistical modeling of the repeating structural units and through analysis of nitrogen content. Thermogravimetric analysis (TGA) was further employed to investigate the impact of grafted amino acid groups on the thermal stability and decomposition behavior of the copolymers. Full article

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Open AccessProceeding Paper

Influence of Carbonyl Position in C9 Ketones Against the Phytoparasitic Pinewood Nematode

by Jorge M. S. Faria and Gonçalo Pereira

Chem. Proc. 2025, 18(1), 61; https://doi.org/10.3390/ecsoc-29-26710 - 11 Nov 2025

Viewed by 134

Abstract

Medium-chain aliphatic compounds bearing oxygen-containing functional groups—such as alcohols, ketones, or carboxylic acids—have attracted increasing attention due to their potential as bioactive agents in pest management. These compounds have demonstrated diverse biocidal properties, including insecticidal, antimicrobial, fungicidal, and nematicidal activities. In this study, [...] Read more.

Medium-chain aliphatic compounds bearing oxygen-containing functional groups—such as alcohols, ketones, or carboxylic acids—have attracted increasing attention due to their potential as bioactive agents in pest management. These compounds have demonstrated diverse biocidal properties, including insecticidal, antimicrobial, fungicidal, and nematicidal activities. In this study, the nematicidal potency of three structurally related C9 aliphatic ketones—2-nonanone, 3-nonanone, and 5-nonanone—was evaluated against Bursaphelenchus xylophilus, the pinewood nematode (PWN). These isomeric ketones differ in the position of the carbonyl group, providing a useful model for examining structure–activity relationships (SAR) among positional isomers. The direct-contact bioassays, performed at 1 mg/mL, revealed that 2-nonanone exhibited the highest nematicidal activity, causing 92.3 ± 1.2% mortality on the PWN, followed by 3-nonanone at 80.1 ± 0.8%, while 5-nonanone showed significantly lower activity at 17.1 ± 0.5%. The results suggest a strong dependency of bioactivity on the position of the carbonyl group along the carbon chain. The increasing efficacy from 5- to 2-nonanone suggests that proximity of the carbonyl group to the terminal end may enhance activity, for example, by enhancing membrane interaction or disrupting nematode metabolic processes. These findings underscore the importance of molecule structure analysis in designing effective nematicidal agents and support further investigation into terminally positioned oxygenated medium-carbon chain aliphatic compounds as potential leads. This work highlights that subtle structural differences within homologous series can significantly influence bioactivity and provides a foundation for developing targeted, biodegradable nematicides derived from simple aliphatic frameworks. Full article

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Open AccessProceeding Paper

One-Pot Alkylation–Sulfonylation of Diphenol

by Yalin Li, Dejun Zhou, Chuang Lu and Weixin Zheng

Chem. Proc. 2025, 18(1), 62; https://doi.org/10.3390/ecsoc-29-26713 - 11 Nov 2025

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Abstract

The selective derivatization of the hydroxyl group in phenols is of paramount importance in synthetic chemistry. Alcohol was employed as the alkylating agent for converting phenol to alkyl aromatic ethers mediated by sulfonyl chloride-potassium carbonate. Diphenol underwent a one-pot alkylation–sulfonylation in the alcohol–sulfonyl [...] Read more.

The selective derivatization of the hydroxyl group in phenols is of paramount importance in synthetic chemistry. Alcohol was employed as the alkylating agent for converting phenol to alkyl aromatic ethers mediated by sulfonyl chloride-potassium carbonate. Diphenol underwent a one-pot alkylation–sulfonylation in the alcohol–sulfonyl chloride-K₂CO₃ system. This process enabled the non-symmetrical derivatization of phenolic hydroxyl groups in diphenols. Full article

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Open AccessProceeding Paper

Synthesis and In Silico Studies of a Novel 1,4-Disubstituted-1,2,3-Triazole-1,3-Oxazole Hybrid System

by Camila Garibay-Manríquez, Ana L. Caldelas-Guerrero, América A. Frías-López, Luis Chacón-García, Erik Díaz-Cervantes and Carlos J. Cortés-García

Chem. Proc. 2025, 18(1), 63; https://doi.org/10.3390/ecsoc-29-26701 - 11 Nov 2025

Viewed by 112

Abstract

In this work, we report an efficient synthetic strategy for accessing novel 1,4-disubstituted-1,2,3-triazole-1,3-oxazole hybrids. The synthesis involves a two-step, three-sequence approach: a multicomponent reaction, subsequent oxidation, and the Van Leusen reaction. This operationally simple protocol proceeds under mild reaction conditions and allows the [...] Read more.

In this work, we report an efficient synthetic strategy for accessing novel 1,4-disubstituted-1,2,3-triazole-1,3-oxazole hybrids. The synthesis involves a two-step, three-sequence approach: a multicomponent reaction, subsequent oxidation, and the Van Leusen reaction. This operationally simple protocol proceeds under mild reaction conditions and allows the rapid assembly of structurally diverse heterocyclic systems. Three new hybrid molecules were synthesized and structurally characterized. To investigate their biological potential, we performed bioactivity prediction studies using cheminformatics tools. Polo-like kinase 3 (PLK3), a serine/threonine-protein kinase involved in cell cycle regulation and apoptosis, was identified as a potential molecular target, for which docking studies were performed, obtaining good ligand efficiency. Full article

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Open AccessProceeding Paper

New Molecular Clips Based on Diazacrown-n Ethers and p-Tert-butylcalix[4]arenes Molecules? Unusual Behavior

by Elena Alekseeva and Tatiana Kirichenko

Chem. Proc. 2025, 18(1), 64; https://doi.org/10.3390/ecsoc-29-26917 - 13 Nov 2025

Viewed by 110

Abstract

A comparison of properties of clips based on diazacrown-n ethers (n = 4, 5, 6) as a central fragment and pendant p-tert-butylcalix[4]arenes was carried out. The clip with diaza-12-crown-4 demonstrates high selectivity towards Rb cations, the clip with diaza-15-crown-5 ether is a selective [...] Read more.

A comparison of properties of clips based on diazacrown-n ethers (n = 4, 5, 6) as a central fragment and pendant p-tert-butylcalix[4]arenes was carried out. The clip with diaza-12-crown-4 demonstrates high selectivity towards Rb cations, the clip with diaza-15-crown-5 ether is a selective ligand for Cs cations in the alkali metal series. Clip based on diaza-18-crown-6 is a selective for Ba cations in the alkaline earth metal series. Transition metal cation clips with diaza-12-crown-4 or diaza-18-crown-6 are capable of forming predominantly 1:1 complexes. For diaza-15-crown-5 ether, the formation of 1:2 (L:M) complexes with Ni²⁺, Mn²⁺, Fe³⁺ and Pb²⁺ is observed. Full article

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Open AccessProceeding Paper

Advanced Computational Frameworks for Characterizing Abnormal DNA Architectures and Their Implications in Genome Dynamics

by Sameen Masroor, Chhavi Dudeja, Richa Sanka, Yukti Sabikhi, Anshika Singh, Amish Mishra and Richa Gupta

Chem. Proc. 2025, 18(1), 65; https://doi.org/10.3390/ecsoc-29-26886 - 13 Nov 2025

Viewed by 266

Abstract

Computational and machine learning approaches play a pivotal role in identifying, characterizing, and targeting noncanonical DNA structures, including G-quadruplexes, Z-DNA, hairpins, and triplexes. These configurations play critical roles in maintaining genomic stability, facilitating DNA repair, and regulating chromatin organization. Although the human genome [...] Read more.

Computational and machine learning approaches play a pivotal role in identifying, characterizing, and targeting noncanonical DNA structures, including G-quadruplexes, Z-DNA, hairpins, and triplexes. These configurations play critical roles in maintaining genomic stability, facilitating DNA repair, and regulating chromatin organization. Although the human genome predominantly adopts the B DNA conformation, evidence indicates that non-B DNA forms exert significant influence on gene expression and disease development. This highlights the need for dedicated computational frameworks to systematically investigate these alternative structures. Machine learning model, encompassing supervised and unsupervised algorithms such as K Nearest Neighbors, Support Vector Machines, and deep learning architectures including Convolutional Neural Networks, have shown considerable potential in predicting sequence motifs predisposed to forming non-B DNA conformations. These predictive tools contribute to identifying genomic regions associated with disease susceptibility. Complementary bioinformatics platforms and molecular docking tools, notably Auto Dock, along with chemical libraries like ZINC, facilitate the virtual screening of small molecules targeting specific DNA structures. Stabilizers of G quadruplexes, exemplified by CX 5461, have demonstrated therapeutic promise in BRCA-deficient cancers, highlighting the translational impact of computational methods on drug discovery. Anticipating DNA structural shifts opens new avenues in personalized medicine for complex diseases, with computational chemistry and machine learning deepening our understanding of DNA topology and guiding smarter ligand design. The integrated approach proposed in this review addresses the previous studies performed in this field and highlights the current limitations in structural genomics and advances the development of precision therapeutics aligned with individual genomic profiles. Full article

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Open AccessProceeding Paper

Bioactive Potential of Ethyl Acetate Extract from Prosopis laevigata: Antimicrobial and Anti-Inflammatory Effects

by Beatriz E. Utrera-Hernández, Ever A. Blé-González, Manasés González-Cortazar, Ma Dolores Pérez-Garcia and Alejandro Zamilpa

Chem. Proc. 2025, 18(1), 66; https://doi.org/10.3390/ecsoc-29-26717 - 11 Nov 2025

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Abstract

Antimicrobial resistance and inflammation remain two of the most persistent global health problems. Due to the growing limitations of current treatment, new and safer therapeutic substances are increasingly needed. In this work, the biological potential of the ethyl acetate extract from Prosopis laevigata [...] Read more.

Antimicrobial resistance and inflammation remain two of the most persistent global health problems. Due to the growing limitations of current treatment, new and safer therapeutic substances are increasingly needed. In this work, the biological potential of the ethyl acetate extract from Prosopis laevigata was investigated. Three fractions (R4, R7 and R9) were tested for antimicrobial activity against fourteen microorganisms and their anti-inflammatory properties were evaluated using a model of edema-induced TPA in mice. The fraction R9 showed the strongest antimicrobial effect with Minimum Inhibitory Concentration (MIC) values below 25 μg/mL against several clinically significant strains. The same fraction also reduced inflammation in vivo and reached inhibitory levels similar to those produced by indomethacin. These results suggest that P. laevigata contains active metabolites with dual biological activity, which underlines its importance as a possible natural source of anti-inflammatory and antimicrobial agents. Full article

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Open AccessProceeding Paper

DFT Simulation for Properties Determination of Chelating Spironaphthoxazine Derivatives

by Andreea Neacsu, Stela Minkovska, Valentin Alexiev and Viorel Chihaia

Chem. Proc. 2025, 18(1), 67; https://doi.org/10.3390/ecsoc-29-26899 - 13 Nov 2025

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Abstract

This work focuses on the investigation of ten newly synthesized spironaphthoxazines using DFT to elucidate how substituents control physicochemical behavior. Frontier-orbital analyses show substituent changes primarily shift the LUMO, controlling HOMO–LUMO gaps and electrophilicity; the open forms (MC) structures exhibit smaller gaps than [...] Read more.

This work focuses on the investigation of ten newly synthesized spironaphthoxazines using DFT to elucidate how substituents control physicochemical behavior. Frontier-orbital analyses show substituent changes primarily shift the LUMO, controlling HOMO–LUMO gaps and electrophilicity; the open forms (MC) structures exhibit smaller gaps than closed spiro forms (SP) due to extended conjugation. Simulated IR/Raman spectra provide diagnostic markers for structural assignment. Thermodynamic parameters (S, Cp, H, G; 200–500 K) reveal higher S and Cp for MC and for longer alkyl chains, yielding lower G at elevated temperatures. Transition-state calculations indicate accessible SP↔MC isomerization barriers, confirming accessible switching. These results offer a predictive framework to position functional groups and tailor optical response, switching kinetics, and stability for responsive materials. Full article

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Open AccessProceeding Paper

Toxicological Assessment of Algerian Honeys: Heavy Metal Contamination as an Indicator of Environmental and Public Health Risks

by Nessrine Kazi-Tani, Hocine Allali, Anna Puścion-Jakubik, Nadia Aissaoui and Katarzyna Socha

Chem. Proc. 2025, 18(1), 68; https://doi.org/10.3390/ecsoc-29-26688 - 11 Nov 2025

Viewed by 118

Abstract

Honey, beyond its nutritional and therapeutic value, can act as a natural bioindicator of environmental quality. In this study, fourteen unifloral and multifloral honeys from northern Algeria were analysed for toxic metals using atomic absorption spectrometry and inductively coupled plasma mass spectrometry. Concentrations [...] Read more.

Honey, beyond its nutritional and therapeutic value, can act as a natural bioindicator of environmental quality. In this study, fourteen unifloral and multifloral honeys from northern Algeria were analysed for toxic metals using atomic absorption spectrometry and inductively coupled plasma mass spectrometry. Concentrations were as follows: Cu (0.133–1.975 µg/kg), Fe (1.11–28.04 mg/kg), Zn (4.40–26.30 mg/kg), Cd (1.119–39.521 µg/kg), and Pb (11.515–77.216 µg/kg). Some samples, particularly for Cd and Pb, exceeded international safety limits, indicating potential health risks. The results confirm the importance of routine monitoring and highlight honey’s relevance in food safety and environmental surveillance. Full article

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Open AccessProceeding Paper

CRISPR-Cas as a Chemically Programmable System: Advances in Modulation and Delivery

by Yukti Sabikhi, Anshika Singh, Chhavi Dudeja, Sameen Masroor and Richa Gupta

Chem. Proc. 2025, 18(1), 69; https://doi.org/10.3390/ecsoc-29-26883 - 13 Nov 2025

Viewed by 166

Abstract

CRISPR-Cas systems have transformed genome engineering with their exceptional precision, programmability, and affordability. Although they originate from microbial defense mechanisms, expanding their use, especially in therapeutics, requires a chemically oriented framework that allows for tunable, reversible, and safe gene editing. This review offers [...] Read more.

CRISPR-Cas systems have transformed genome engineering with their exceptional precision, programmability, and affordability. Although they originate from microbial defense mechanisms, expanding their use, especially in therapeutics, requires a chemically oriented framework that allows for tunable, reversible, and safe gene editing. This review offers a multidisciplinary look at recent progress in the structural, synthetic, and computational aspects of CRISPR-Cas technologies. Structural analyses examine the domain architectures of Cas enzymes, including the recognition (REC), nuclease (HNH and RuvC), and PAM-interacting domains, emphasizing the catalytic importance of divalent metal ions. Comparative insights into Cas9, Cas12, and Cas13 demonstrate functional diversity across DNA- and RNA-targeting systems, supported by high-resolution structural data on guide RNA pairing and conformational dynamics. The review highlights advances in chemical modulation, such as anti-CRISPR proteins, small-molecule inhibitors, and stimuli-responsive switches, focusing on structure–activity relationships. Additionally, bioorganic delivery systems like lipid nanoparticles, polymers, and cell-penetrating peptides are discussed for their role in improving in vivo delivery through formulation chemistry. Computational chemistry methods—molecular docking, molecular dynamics simulations, and virtual screening—are identified as critical tools for discovering and optimizing modulators. The use of AI-driven tools is proposed as a promising direction for rational CRISPR design. Overall, this chemistry-focused perspective emphasizes the importance of molecular control in developing the next generation of programmable and safe CRISPR-based therapies. Full article

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Open AccessProceeding Paper

Catalytic Synthesis of Versatile Chiral Heterocycles: En Route to γ-Amino Acid Derivatives

by Paul Joël Henry, Gabriel Burel, William Nzegge, Mario Waser and Jean-François Brière

Chem. Proc. 2025, 18(1), 70; https://doi.org/10.3390/ecsoc-29-26715 - 11 Nov 2025

Cited by 1 | Viewed by 108

Abstract

The synthesis and application of new chiral amino acids (AAs) and peptides derived thereof is a research topic of major importance. The introduction of γ-AA as building blocks are useful for the development of original chiral small molecules and heterocycles, enabling the exploration [...] Read more.

The synthesis and application of new chiral amino acids (AAs) and peptides derived thereof is a research topic of major importance. The introduction of γ-AA as building blocks are useful for the development of original chiral small molecules and heterocycles, enabling the exploration of 3D chemical space in search of selectivity in biological properties. 4.5-Dihydro-2H-pyridazin-3-ones (DHPDOs) are 6-membered aza-heterocycles considered as masked γ-AA analogues. We herein report on the synthesis of various a-monosubstituted DHPDOs as platform-molecules using Meldrum’s acid chemistry and the a-functionalization approach upon the asymmetric Michael addition using the Phase-Transfer Catalysis (PTC). Full article

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Open AccessProceeding Paper

Docking and In Silico ADMET Analysis of Flavone Glucoside Compounds as Antioxidant Agents

by Rachida Mansouri, Abdeslem Bouzina and Nadjet Frissou

Chem. Proc. 2025, 18(1), 71; https://doi.org/10.3390/ecsoc-29-26723 - 11 Nov 2025

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Abstract

In this study, we investigated two flavone glycosides isolated from Agastache rugosa for their potential as natural XO inhibitors using molecular docking and in silico ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analyses. Both compounds exhibited stable binding within the XO active site [...] Read more.

In this study, we investigated two flavone glycosides isolated from Agastache rugosa for their potential as natural XO inhibitors using molecular docking and in silico ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analyses. Both compounds exhibited stable binding within the XO active site through multiple interactions, including hydrogen bonding, π-π stacking, and hydrophobic contacts, with docking scores comparable to the reference compound quercetin. ADMET predictions revealed favorable pharmacokinetic profiles and compliance with Lipinski’s Rule of Five, indicating good oral bioavailability and drug-likeness. Full article

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Open AccessProceeding Paper

In Silico Studies for the Identification of Potential Inhibitors of the QACE Protein Against Antibiotic-Resistant Acinetobacter baumannii

by Abel Suárez-Castro, Genaro F. Sánchez-Mejorada and Fernando Rosales-López

Chem. Proc. 2025, 18(1), 72; https://doi.org/10.3390/ecsoc-29-26879 - 12 Nov 2025

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Abstract

Introduction: Acinetobacter baumannii is a multidrug-resistant pathogen from the ESKAPE group, associated with nosocomial infections. Its resistance to multiple antibiotics poses a global threat. The QACE protein, an efflux pump, has been identified as a key resistance mechanism, making it a promising target [...] Read more.

Introduction: Acinetobacter baumannii is a multidrug-resistant pathogen from the ESKAPE group, associated with nosocomial infections. Its resistance to multiple antibiotics poses a global threat. The QACE protein, an efflux pump, has been identified as a key resistance mechanism, making it a promising target for the development of new antibacterial agents. Objective: Our aim is to identify low-molecular-weight compounds derived from natural products with potential inhibitory activity against the QACE protein, using virtual screening and molecular docking studies. Materials and Methods: The three-dimensional structure of QACE was retrieved from AlphaFold, followed by energy minimization and assignment of Kollman-type charges. Ligand screening was performed using the BioMX database through structural similarity analysis (Tanimoto coefficient ≥ 0.85), using ciprofloxacin as the reference compound. Selected molecules were evaluated using SwissADME to predict their pharmacokinetic properties, and three candidates with favorable profiles were chosen. Molecular docking studies were then performed using AutoDock 4 to estimate binding affinities. Results: Voacangine was the compound with the highest structural similarity, strongest binding affinity to QACE (ΔG = −6.2 kcal/mol; ki = 28.51 μM), and stable molecular interactions including hydrogen bonds and π-stacking. It showed favorable tissue distribution, low potential for CYP3A4 inhibition, and minimal predicted cardiotoxicity (hERG channel blockade). Conclusion: Voacangine emerges as a promising candidate for inhibiting the QACE efflux pump in Acinetobacter baumannii. This study highlights the value of computer-aided drug design as an effective strategy in the search for new treatments against multidrug-resistant bacteria. Full article

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Open AccessProceeding Paper

Synthesis and Computational Study of Sulfonylimine Derivatives Targeting Anti-Inflammatory Activity

by Abdeslem Bouzina, Rachida Mansouri, Yousra Ouafa Bouone and Nour Eddine Aouf

Chem. Proc. 2025, 18(1), 73; https://doi.org/10.3390/ecsoc-29-26878 - 12 Nov 2025

Viewed by 77

Abstract

A series of novel sulfonylimine derivatives were synthesized via the condensation of aromatic aldehydes with sulfanilamide. Their potential anti-inflammatory activity was evaluated using molecular docking studies against PDE4. The docking protocol was validated through redocking, confirming the accuracy of the computational approach. The [...] Read more.

A series of novel sulfonylimine derivatives were synthesized via the condensation of aromatic aldehydes with sulfanilamide. Their potential anti-inflammatory activity was evaluated using molecular docking studies against PDE4. The docking protocol was validated through redocking, confirming the accuracy of the computational approach. The docking results showed that the compounds exhibited strong binding affinities, with docking scores ranging from −8.63 to −8.86 kcal/mol, comparable to the reference ligand (−9.20 kcal/mol). The analysis of binding interactions revealed that the sulfonamide moiety played a critical role in PDE4 inhibition through hydrogen bonding, metal coordination, and hydrophobic interactions with key active site residues. Full article

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Open AccessProceeding Paper

A Computational Study on Removal of Heavy Metal Pollutants Cr^{+3, +6}, Ni⁺², Cu⁺², Zn⁺², As⁺³, Hg⁺², and Pb⁺² from Soil Using Tricatecholate Protochelin Siderophore: A DFT Study

by Hamza Khan and Hania Khalid

Chem. Proc. 2025, 18(1), 74; https://doi.org/10.3390/ecsoc-29-26747 - 12 Nov 2025

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Abstract

This research focuses on environmental challenges and has considerable importance, as Ni, Cu, Zn, Cr, As, Hg, and Pb heavy metals pose potential hazards for plants as well as for microorganisms that are useful for plants. The binding affinity of a protochelin siderophore [...] Read more.

This research focuses on environmental challenges and has considerable importance, as Ni, Cu, Zn, Cr, As, Hg, and Pb heavy metals pose potential hazards for plants as well as for microorganisms that are useful for plants. The binding affinity of a protochelin siderophore with transition metals was computationally analyzed utilizing density functional theory (DFT). The hybrid DFT functional PBE0, def2-SVP, and def2-TZSVP basis sets were utilized to optimize the complex geometry and determine the interaction energy of various protochelin–metal complexes. Among the metal contaminants studied (Cr⁺⁶, Cr⁺³, Ni⁺², Cu⁺², Zn⁺², As⁺³, Hg⁺², and Pb⁺²), Cr⁺⁶ has a strong affinity for protochelin, and the order of stability of the protochelin–metal complexes is as follows: protochelin–Cr⁺⁶ > protochelin–As⁺³ > protochelin–Cr⁺³ > protochelin–Fe⁺³ > protochelin–Ni⁺² > protochelin–Cu⁺² > protochelin–Pb⁺² > protochelin–Zn⁺² > protochelin–Hg⁺². The results are also supported by NCI, FMOs, DOS spectra, and RMSD analysis. Computational research suggests that bioremediation may be a great method for eliminating metal contaminants from groundwater and soil due to its eco-friendly nature and environmental preservation. Full article

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Open AccessProceeding Paper

Fast, Clean, and Green: Microwave-Promoted N-Alkylation of DPPs for Organic Devices

by Simone Molinaro, Federico Turco, Mariacecilia Pasini and Benedetta Maria Squeo

Chem. Proc. 2025, 18(1), 75; https://doi.org/10.3390/ecsoc-29-26833 - 12 Nov 2025

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Abstract

This study investigates thienyl-substituted diketopyrrolopyrrole (DPP) derivatives with tailored alkyl chain modifications on the DPP core to tune molecular packing, solubility, and optoelectronic properties critical for device applications. A key advancement is the use of microwave-assisted synthesis, which dramatically reduces reaction times (40 [...] Read more.

This study investigates thienyl-substituted diketopyrrolopyrrole (DPP) derivatives with tailored alkyl chain modifications on the DPP core to tune molecular packing, solubility, and optoelectronic properties critical for device applications. A key advancement is the use of microwave-assisted synthesis, which dramatically reduces reaction times (40 min vs. 12 h), improves yields (up to 80% for long chains), and lowers energy consumption, supporting green chemistry principles. The combined strategy of molecular engineering and efficient synthesis enables sustainable production of high-performance DPP materials. Full article

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Open AccessProceeding Paper

Synthesis and Characterization of a Graphene Oxide Hydrogel Nanocomposite for Efficient Lithium Ion Adsorption from Aqueous Solutions

by Amir Ali Hadiyanjazi, Sepideh Hasanzadeh Banakar and Mohammad Ghorban Dekamin

Chem. Proc. 2025, 18(1), 76; https://doi.org/10.3390/ecsoc-29-26925 - 13 Nov 2025

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Abstract

In this study, a PVA/graphene oxide (GO) hydrogel nanocomposite was synthesized as a adsorbent for Li⁺ removal from aqueous solutions. The composite was characterized by FTIR, XRD, and SEM/EDS to verify interfacial interactions and porous morphology. Batch adsorption experiments were performed to [...] Read more.

In this study, a PVA/graphene oxide (GO) hydrogel nanocomposite was synthesized as a adsorbent for Li⁺ removal from aqueous solutions. The composite was characterized by FTIR, XRD, and SEM/EDS to verify interfacial interactions and porous morphology. Batch adsorption experiments were performed to evaluate the effects of contact time, initial concentration, pH, and temperature. Kinetic analysis indicated that the pseudo-first-order model provided a better fit than the pseudo-second-order model under the tested conditions. Equilibrium data were best described by the Freundlich isotherm, suggesting adsorption on a heterogeneous surface. Thermodynamic results (ΔG° < 0) confirmed a spontaneous process, while the observed decrease in capacity with increasing temperature indicated an exothermic adsorption behavior. Overall, the PVA/GO hydrogel nanocomposite shows promise for lithium recovery from dilute aqueous streams. Full article

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Open AccessProceeding Paper

Synthesis and Spectral Characteristics of N-(1-(((2E,4E)-6-(2-Bromophenyl)-3-cyclohexyl-2-(cyclohexylimino)-2,3-dihydro-4H-1,3,5-oxadiazin-4-ylidene)amino)-2,2,2-trichloroethyl)acetamide

by Valeriia V. Pavlova, Pavlo V. Zadorozhnii, Denys S. Kotliar, Oxana V. Okhtina, Vadym V. Kiselev and Aleksandr V. Kharchenko

Chem. Proc. 2025, 18(1), 77; https://doi.org/10.3390/ecsoc-29-26847 - 12 Nov 2025

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Abstract

This work presents a step-by-step synthesis of a new derivative of 1,3,5-oxadiazine. In the first step, by reacting N-(1-amino-2,2,2-trichloroethyl)acetamide with 2-bromobenzoyl isothiocyanate, a previously undescribed thiourea, N-((1-acetamido-2,2,2-trichloroethyl)carbamothioyl)-2-bromobenzamide, was obtained. In the next step, this compound was treated with dicyclohexylcarbodiimide (DCC), resulting [...] Read more.

This work presents a step-by-step synthesis of a new derivative of 1,3,5-oxadiazine. In the first step, by reacting N-(1-amino-2,2,2-trichloroethyl)acetamide with 2-bromobenzoyl isothiocyanate, a previously undescribed thiourea, N-((1-acetamido-2,2,2-trichloroethyl)carbamothioyl)-2-bromobenzamide, was obtained. In the next step, this compound was treated with dicyclohexylcarbodiimide (DCC), resulting in cyclization and the formation of a new derivative of 1,3,5-oxadiazine-N-(1-(((2E,4E)-6-(2-bromophenyl)-3-cyclohexyl-2-(cyclohexylimino)-2,3-dihydro-4H-1,3,5-oxadiazin-4-ylidene)amino)-2,2,2-trichloroethyl)acetamide. The reaction was carried out in acetonitrile at reflux for one hour. Presumably, in the first step of the transformation, under the action of DCC, the elimination of a hydrogen sulfide molecule occurs with the formation of an intermediate carbodiimide derivative-N-(((1-acetamido-2,2,2-trichloroethyl)imino)methylene)-2-bromobenzamide. This intermediate then undergoes a [4+2] cycloaddition reaction with another DCC molecule to form the desired 1,3,5-oxadiazine product in 82% yield. Its structure was confirmed by NMR spectroscopy (¹H and ¹³C). Full article

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Open AccessProceeding Paper

Semi-Synthetic Transformation of 6β-Acetoxyvouacapane via Cascade Organocatalytic Reactions Through Trienamine Activation

by Pedro Hazael Hernández López, Armando Talavera Alemán, Rosa Elva Norma del Río Torres, David Cruz Cruz and Clarisa Villegas Gómez

Chem. Proc. 2025, 18(1), 78; https://doi.org/10.3390/ecsoc-29-26704 - 11 Nov 2025

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Abstract

This work reports progress in the semi-synthetic modification of cassane-type diterpenes isolated from Coulteria platyloba, a plant of ethnopharmacological relevance. The approach involves a sequence of transformations, including oxidative aromatization, ring opening, and Knoevenagel condensation, to generate key intermediates for further diversification. [...] Read more.

This work reports progress in the semi-synthetic modification of cassane-type diterpenes isolated from Coulteria platyloba, a plant of ethnopharmacological relevance. The approach involves a sequence of transformations, including oxidative aromatization, ring opening, and Knoevenagel condensation, to generate key intermediates for further diversification. Preliminary studies demonstrated the feasibility of organocatalytic reactions under trienamine activation, including a successful Diels–Alder cycloaddition. The initial steps were achieved with good yields and high purity, underscoring the potential of this strategy to access novel molecular scaffolds through efficient and sustainable methods aligned with the principles of Diversity-Oriented Synthesis (DOS). Full article

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Open AccessProceeding Paper

Organocatalytic Synthesis of 2H-Flavenes and Evaluation of Their Reactivity in Michael Versus Knoevenagel Reactions

by Xochitl Netzai Alba Mares, David Cruz Cruz and Clarisa Villegas Gómez

Chem. Proc. 2025, 18(1), 79; https://doi.org/10.3390/ecsoc-29-26699 - 11 Nov 2025

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Abstract

In this work we report the stereoselective synthesis of 2H-flavenes via an Aminocatalytic privileged Diversity-Oriented Synthesis (ApDOS) strategy. An oxa-Michael cyclization between salicylaldehydes and an iminium intermediate from cinnamaldehyde and the Hayashi–Jørgensen catalyst produced flavenes at up to 81% yield and [...] Read more.

In this work we report the stereoselective synthesis of 2H-flavenes via an Aminocatalytic privileged Diversity-Oriented Synthesis (ApDOS) strategy. An oxa-Michael cyclization between salicylaldehydes and an iminium intermediate from cinnamaldehyde and the Hayashi–Jørgensen catalyst produced flavenes at up to 81% yield and 90% ee under optimal conditions (PhCOOH, toluene, 40 °C, 18 h). In general, the reaction proceeds with good yields. Further, reactions with a stabilized carbanion produced Knoevenagel-type adducts, explained by electronic delocalization, HSAB considerations, and kinetic/thermodynamic factors. The resulting polycyclic products show potential as dienophiles in Diels–Alder reactions, offering a valuable framework for future bioactive compound development. Full article

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Open AccessProceeding Paper

Cascade Sulfa-Michael/Aldol Reaction of (Het)Arylmethylidenefuran-2(3H)-Ones with 1,4-Dithiane-2,5-Diol

by Ekaterina M. Arzyamova, Olga A. Mazhukina and Alevtina Yu. Yegorova

Chem. Proc. 2025, 18(1), 80; https://doi.org/10.3390/ecsoc-29-26707 - 11 Nov 2025

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Abstract

A series of hybrid heterocyclic spiro compounds containing a tetrahydrothiophene moiety were prepared by the cascade sulfa-Michael/aldol reaction of (E)-3-[(2-oxo-5-arylfuran-3(2H)-ylidene)methyl]-4H-chromen-4-ones with 1,4-dithiane-2,5-diol under mild conditions. The composition and structure of 3-(3-aryl-9-hydroxy-1-oxo-2-oxa-7-thiaspiro[4.4]non-3-en-6-yl)-4H-chromen-4-ones were characterized by elemental analysis, IR, and complex NMR spectroscopy. Full article

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Open AccessProceeding Paper

Study and Development on the Hydroxamation of Natural Resinic Acids: Synthesis and Computational Studies

by William E. Mendoza-Hernández, Ramón J. Zaragozá and Miguel A. González-Cardenete

Chem. Proc. 2025, 18(1), 81; https://doi.org/10.3390/ecsoc-29-26736 - 12 Nov 2025

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Abstract

The hydroxamic acid moiety is part of many bioactive molecules, including several clinical drugs, which can be constructed through, generally, the parent carboxylic acid and a source of hydroxylamine by a variety of methods. Hydroxamic acids compose a remarkable group of N-hydroxy amides [...] Read more.

The hydroxamic acid moiety is part of many bioactive molecules, including several clinical drugs, which can be constructed through, generally, the parent carboxylic acid and a source of hydroxylamine by a variety of methods. Hydroxamic acids compose a remarkable group of N-hydroxy amides with high capacity to chelate certain transition metal ions such as Fe(III), considered siderophores in Nature, and Ni(II), for instance. During a synthetic program towards the derivatization of natural resinic acids, it was decided to prepare some corresponding hydroxamic acid derivatives with potential biological activity for further studies. There are few reports on hydroxamate-derived terpenoids. It was predicted that adding a hydroxamic acid moiety to the carbon skeleton could enhance the antiproliferative activities or other pharmacological properties, as it occurs in other terpenoid compounds. In this communication, we describe the several issues that we faced in this generally straightforward conversion. Generally, the carboxylic group needs to be activated towards coupling with hydroxylamine. We screened several methods and realized that the desired conversion is difficult in this kind of substrate. After extensive testing, we propose a new protocol via a phosphate intermediate for better results than standard procedures. A basic computational study on the mechanism of this transformation was also carried out to support our experimental results. Full article

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Open AccessProceeding Paper

In Silico Exploration of a Symmetrical Acridine Derivative’s Anti-Alzheimer Activity: Synthesis, AChE/BuChE Binding, and ADMET Prediction

by Yousra Ouafa Bouone, Abdeslem Bouzina and Nour-Eddine Aouf

Chem. Proc. 2025, 18(1), 82; https://doi.org/10.3390/ecsoc-29-26743 - 12 Nov 2025

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Abstract

Alzheimer’s disease (AD) numbers among the most precipitative neurodegenerative disorders, constituting a constant subject of interest for medicinal chemistry researchers. The treatment of such disorders remains a challenge due to the complexity of their pathogenesis. Indeed, many factors are involved in the development [...] Read more.

Alzheimer’s disease (AD) numbers among the most precipitative neurodegenerative disorders, constituting a constant subject of interest for medicinal chemistry researchers. The treatment of such disorders remains a challenge due to the complexity of their pathogenesis. Indeed, many factors are involved in the development of AD, including different enzymes such as acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), whose inhibition results in anti-AD activity, making the development of novel AChE/BuChE inhibitors a possible way to manage Alzheimer’s disease. Besides being a class of compounds with a wide spectrum of biological applications, acridine compounds also number among the most promising agents for the treatment of Alzheimer’s disease through cholinesterase inhibition. The best example to mention is the well-known anti-AD agent Tacrine. However, it was found to have a toxic effect on the liver, making the optimization of this acridine derivative a necessity. Our work was directed towards evaluating in silico a symmetrical acridine analogue as a potential cholinesterase inhibitor with controlled toxicity. A docking study was completed using Glide software (Schrodinger suites), and both AChE (pdb: 4EY6) and BuChE (4BDS) were utilized as drug targets. The molecular docking simulation resulted in satisfying docking score values alongside numerous significant interactions indicating the high stability of the investigated compound within the active sites of the enzymes studied. Additionally, ADMET prediction was carried out for the assessed acridine derivative in order to explore its drug likeness through its pharmacokinetics and toxicity profiles by employing the online servers SwissADME, MolSoft, and ProTox-II. Full article

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Open AccessProceeding Paper

Marine By-Product Valorization: Collagen Extraction from Sardine Scales for Circular Cosmetics and Nutrition

by Rebeca André, Márcia Santos Filipe, Marco Ferreira, Marta M. Alves, Vânia André, Rita Pacheco and Patrícia Rijo

Chem. Proc. 2025, 18(1), 83; https://doi.org/10.3390/ecsoc-29-26708 - 11 Nov 2025

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Abstract

The increasing consumption of fish products has resulted in significant waste generation, with sardine scales (Sardina pilchardus) representing a notable by-product of the canning industry. This work investigates the sustainable valorization of these scales through collagen extraction for applications in cosmetics [...] Read more.

The increasing consumption of fish products has resulted in significant waste generation, with sardine scales (Sardina pilchardus) representing a notable by-product of the canning industry. This work investigates the sustainable valorization of these scales through collagen extraction for applications in cosmetics and nutrition. Collagen was extracted using acid and pepsin-assisted methods and characterized by spectroscopic and imaging techniques (UV–Vis, FTIR, PXRD, SEM, and SDS-PAGE). Subsequent enzymatic hydrolysis with papain produced low-molecular-weight peptides. Biological assays revealed enhanced antioxidant activity of the hydrolyzed peptides compared to native collagen, while no antimicrobial effects were detected. Permeation studies in Caco-2 cells indicated moderate intestinal absorption (~6.4% in 6 h). These findings support the potential of sardine-derived collagen as a bioactive ingredient aligned with circular economy principles. Full article

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Open AccessProceeding Paper

Polymeric Micelles as Smart Nanocarriers in Photodynamic Cancer Therapy

by Kanako Taguchi, Sachi Nogami, Daichi Matsumoto, Hayato Yao and Yoshiyuki Uruma

Chem. Proc. 2025, 18(1), 84; https://doi.org/10.3390/ecsoc-29-26740 - 12 Nov 2025

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Abstract

Photodynamic therapy (PDT) is a minimally invasive cancer treatment that uses light-activated photosensitizers to selectively kill cancer cells. While effective, residual photosensitizers can cause phototoxicity when exposed to sunlight. To address this, drug delivery systems (DDS) such as polymeric micelles have been explored [...] Read more.

Photodynamic therapy (PDT) is a minimally invasive cancer treatment that uses light-activated photosensitizers to selectively kill cancer cells. While effective, residual photosensitizers can cause phototoxicity when exposed to sunlight. To address this, drug delivery systems (DDS) such as polymeric micelles have been explored to improve targeting and reduce side effects. In this study, photosensitizer-loaded block copolymers were synthesized and incorporated into micelles. Their phototoxicity was evaluated using HeLa and MCF−7 cells, showing significant cell death upon light exposure. HT29 cell tests are ongoing, and results will be reported at the time of presentation. Full article

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Open AccessProceeding Paper

Functional Insights into the Active Site of Purified Seed Acid Phosphatase AP-I from Erythrina indica: Role of Key Amino Acid Residues

by Ashish Sambhaji Uzgare

Chem. Proc. 2025, 18(1), 85; https://doi.org/10.3390/ecsoc-29-26685 - 11 Nov 2025

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Abstract

In acidic environments, acid phosphatases (EC 3.1.3.2) play a crucial role in hydrolyzing phosphate ester linkages. Two isoforms of acid phosphatases, namely AP-I and AP-II, were purified to homogeneity from the seeds of Erythrina indica using a combination of gel filtration and affinity [...] Read more.

In acidic environments, acid phosphatases (EC 3.1.3.2) play a crucial role in hydrolyzing phosphate ester linkages. Two isoforms of acid phosphatases, namely AP-I and AP-II, were purified to homogeneity from the seeds of Erythrina indica using a combination of gel filtration and affinity chromatography techniques. The purification process involved multiple steps to ensure the enzymes were free from other seed components, thereby facilitating detailed characterization. We report in this study the active site characterization of acid phosphatase form AP-I. The active site of purified AP-I was characterized in detail through chemical modification studies, which revealed the presence of one residue each of carboxylate, tryptophan, and serine amino acid. Substrate protection experiments using p-nitrophenyl phosphate effectively prevented the modification of all three residues, suggesting their essential role in the enzyme’s active site. These experiments provided strong evidence that these residues are directly involved in the catalytic process. Kinetic studies of the partially inactivated enzyme, achieved through the use of the specific modifying agents dicyclohexylcarbodiimide (DCCD) for carboxylate, N-bromosuccinimide (NBS) for tryptophan, and phenylmethylsulfonyl fluoride (PMSF) for serine further confirmed the involvement of these residues in the catalytic mechanism. The results demonstrated that the inactivation of any of these residues significantly impaired the enzyme’s activity, highlighting their critical roles in the catalytic process. The results provide a comprehensive understanding of the active site architecture and the catalytic mechanism of AP-I function. Full article

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Open AccessProceeding Paper

Synthesis and Properties of New N-(Hydroxyalkyl)thioacrylamides

by Arina A. Reshetnikova, Arina G. Levchenko and Victor V. Dotsenko

Chem. Proc. 2025, 18(1), 86; https://doi.org/10.3390/ecsoc-29-26860 - 12 Nov 2025

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Abstract

Cyanothioacetamide readily reacts with aromatic aldehydes in an aqueous–alcoholic medium in the presence of triethylamine as a catalyst, resulting in arylmethylene cyanothioacetamides (3-aryl-2-cyanothioacrylamides). The latter react with formaldehyde (HCHO), yielding N-(hydroxymethyl) derivatives. This work proposes a method for the preparation of new derivatives [...] Read more.

Cyanothioacetamide readily reacts with aromatic aldehydes in an aqueous–alcoholic medium in the presence of triethylamine as a catalyst, resulting in arylmethylene cyanothioacetamides (3-aryl-2-cyanothioacrylamides). The latter react with formaldehyde (HCHO), yielding N-(hydroxymethyl) derivatives. This work proposes a method for the preparation of new derivatives of N-(hydroxyalkyl)thioacrylamides. The details of the synthesis and spectral data are discussed. Biological effects are also considered as 2,4-D herbicide antidotes (safeners). Full article

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5 pages, 399 KB

Open AccessProceeding Paper

Synthesis and Structural Confirmation of a Novel 3,6-Dicarbonyl Derivative of 2-Chloropyrazine via Regioselective Dilithiation

by Priyabrata Roy

Chem. Proc. 2025, 18(1), 87; https://doi.org/10.3390/ecsoc-29-26696 - 22 Dec 2025

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Abstract

A novel 3,6-dicarbonyl-substituted derivative of 2-chloropyrazine has been synthesized for the first time via regioselective dilithiation using lithium 2,2,6,6-tetramethylpiperidide (LiTMP) and subsequent trapping with methyl benzoate. The structure was unambiguously confirmed through Sonogashira coupling and diagnostic NMR analysis, establishing selective substitution at both [...] Read more.

A novel 3,6-dicarbonyl-substituted derivative of 2-chloropyrazine has been synthesized for the first time via regioselective dilithiation using lithium 2,2,6,6-tetramethylpiperidide (LiTMP) and subsequent trapping with methyl benzoate. The structure was unambiguously confirmed through Sonogashira coupling and diagnostic NMR analysis, establishing selective substitution at both the 3- and 6-positions. This result demonstrates that symmetrical 3,6-functionalization of 2-chloropyrazine is feasible under mild conditions, overcoming long-standing limitations of multiple metalations in electron-deficient heterocycles and opening new pathways for the synthesis of polyfunctional pyrazine frameworks. Full article

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Open AccessProceeding Paper

Efficient LC-MS/MS for Routine Fungicide Residue Analysis in Complex Matrices

by Miroslava Kuzniarová, Martina Micháliková and Milena Dömötörová

Chem. Proc. 2025, 18(1), 88; https://doi.org/10.3390/ecsoc-29-26677 - 11 Nov 2025

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Abstract

A sensitive LC-MS/MS method was developed and validated for simultaneous determination of fungicides from various chemical classes, including strobilurins, triazoles, benzimidazoles, carbamates, and others. Target analytes included azoxystrobin, boscalid, carbendazim, cyazofamid, prochloraz, and tebuconazole. Sample preparation used optimized QuEChERS extraction with d-SPE cleanup [...] Read more.

A sensitive LC-MS/MS method was developed and validated for simultaneous determination of fungicides from various chemical classes, including strobilurins, triazoles, benzimidazoles, carbamates, and others. Target analytes included azoxystrobin, boscalid, carbendazim, cyazofamid, prochloraz, and tebuconazole. Sample preparation used optimized QuEChERS extraction with d-SPE cleanup to minimize matrix interferences. Chromatographic separation employed a C18 column with gradient elution, while detection used ESI in positive/negative modes with sMRM. Validation (SANTE/11312/2021) showed the deviation of the back-calculated concentrations of the calibration standards from the true concentrations were less than ±20%, recoveries 70–120%, RSD < 20%, and LOQs ≤ 10 µg/kg. The method supports routine monitoring of fungicide residues for regulatory compliance. Full article

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Open AccessProceeding Paper

Exploring Green Tea Polyphenols Against Penicillin-Binding Proteins (PBPs) as Prospective Targets for Peptic Ulcer Treatment: In Silico Analysis

by Parasuram Ayyappan, Janavi Rao, Pratik Ganpule, Rakesh Somani and Suraj N. Mali

Chem. Proc. 2025, 18(1), 89; https://doi.org/10.3390/ecsoc-29-26744 - 12 Nov 2025

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Abstract

Peptic ulcer disease, affecting almost 20% of the worldwide population, depicts an urgent need for effective treatment due to the limited therapeutic options available and the side effects associated with current drugs. The disease is often linked with Helicobacter pylori infection and NSAID [...] Read more.

Peptic ulcer disease, affecting almost 20% of the worldwide population, depicts an urgent need for effective treatment due to the limited therapeutic options available and the side effects associated with current drugs. The disease is often linked with Helicobacter pylori infection and NSAID usage, both of which compromise the mucosal lining of the stomach. There is growing evidence that dietary polyphenols can contribute to the prevention and management of various chronic diseases, including cancer and gastrointestinal disorders. Among these, green tea has garnered significant attention due to its rich polyphenolic content and associated health benefits. The abundance of green tea polyphenols (GTPs) exhibits chemoprotective, antimicrobial, and antioxidant properties. This study explores a set of 65 GTPs against penicillin-binding proteins (PBPs) as a molecular target to prevent peptic ulceration. Our molecular docking analysis revealed that the polyphenol ‘Epigallocatechin gallate’ (EGCG) exhibited effective binding affinity towards PBPs (PDB code: 1QMF), with a docking score of (−17.23 kcal/mol), followed then by Theaflavin-3-gallate (−16.57 kcal/mol) and Epigallocatechin (−15.91 kcal/mol). In silico ADME profiling indicated favorable pharmacokinetics for EGCG, including no AMES toxicity, low hERG inhibition, and good intestinal absorption. Our study highlights EGCG as a potential inhibitor of H. pylori, providing a promising natural therapeutic candidate for the management of peptic ulcer disease. Full article

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Open AccessProceeding Paper

Molecular Docking/Dynamic Simulations and ADME-TOX-Based Analysis of Phthalimido-1,3-Thiazole Derivatives as BCR-ABL Inhibitors

by Imane Bensahbane, Nadjib Melkemi, Ismail Daoud and Asli Faiza

Chem. Proc. 2025, 18(1), 90; https://doi.org/10.3390/ecsoc-29-26903 - 13 Nov 2025

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Abstract

Acute lymphoblastic leukemia (ALL) is the most common cancer in childhood; 30–50% of its cases are caused by the BCR-ABL1 fusion gene as a driver oncogene. In this research work, a study of the cytotoxic properties of phthalimido-1,3-thiazole derivatives against the BCR-ABL protein [...] Read more.

Acute lymphoblastic leukemia (ALL) is the most common cancer in childhood; 30–50% of its cases are caused by the BCR-ABL1 fusion gene as a driver oncogene. In this research work, a study of the cytotoxic properties of phthalimido-1,3-thiazole derivatives against the BCR-ABL protein PDB ID: 4WA9 was carried out using a combination of different computational chemistry methods, including a molecular docking/dynamics study and ADM-T evaluation. Six top hits were identified based on their free energy scores, namely 4WA9-L21, 4WA9-L20, 4WA9-L22, 4WA9-L19, 4WA9-L18 and 4WA9-L18, which demonstrated better binding affinity (from −8.36 to −9.29 kcal/mol). Furthermore, MD studies support the molecular docking results and validate the stability of the studied complexes under physiological conditions. These results confirm that the hits selected are verifiable inhibitors of the BCR-ABL protein, implying a good correlation between in silico and in vitro studies. Moreover, in silico ADME-TOX studies were used to predict the pharmacokinetic, pharmacodynamics, and toxicological properties of the studied hits. These findings support the future role of phthalimido-1,3-thiazole derivatives against the ALL disease and may help to find a new therapeutic combination of drugs to treat relapsed acute lymphoblastic leukemia and improve overall survival. Full article

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Open AccessProceeding Paper

Synthesis of Oxadiazole Derivatives from Terephthalic Acid

by Fekih Yasmine, Datoussaid Yazid and Choukchou-Braham Noureddine

Chem. Proc. 2025, 18(1), 91; https://doi.org/10.3390/ecsoc-29-26705 - 11 Nov 2025

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Abstract

Oxadiazoles, nitrogen-containing heterocycles, are attracting interest due to their promising biological activities. This study focuses on the synthesis of oxadiazole derivatives from functionalized intermediates derived from terephthalic acid, a versatile and readily available aromatic precursor widely used for the construction of nitrogen heterocycles [...] Read more.

Oxadiazoles, nitrogen-containing heterocycles, are attracting interest due to their promising biological activities. This study focuses on the synthesis of oxadiazole derivatives from functionalized intermediates derived from terephthalic acid, a versatile and readily available aromatic precursor widely used for the construction of nitrogen heterocycles and advanced organic structures. Different synthetic approaches were explored to evaluate the feasibility of these processes. Full article

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Open AccessProceeding Paper

Physicochemical Integrity and Sensory Profiling of Algerian Honeys: Insights into Floral Diversity and Consumer Perception

by Dalila Bereksi-Reguig, Hocine Allali, Nessrine Kazi-Tani, Grażyna Kowalska, Dariusz Kowalczyk, Jakub Wyrostek, Ewelina Zielinska and Radosław Kowalski

Chem. Proc. 2025, 18(1), 92; https://doi.org/10.3390/ecsoc-29-26865 - 12 Nov 2025

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Abstract

Thirty-seven honeys from western Algeria of diverse floral origins were compared with Polish references. All complied with European quality criteria (moisture 14.7–20.9%, acidity 8.0–40.3 meq/kg, HMF 1.8–49.4 mg/kg, proline 266–1201 mg/kg). Sensory evaluation showed significantly higher Polish scores for taste (+1.22 ± 0.42 [...] Read more.

Thirty-seven honeys from western Algeria of diverse floral origins were compared with Polish references. All complied with European quality criteria (moisture 14.7–20.9%, acidity 8.0–40.3 meq/kg, HMF 1.8–49.4 mg/kg, proline 266–1201 mg/kg). Sensory evaluation showed significantly higher Polish scores for taste (+1.22 ± 0.42 vs. +0.18 ± 0.52; p = 0.009) and aroma (+0.72 ± 0.43 vs. −0.26 ± 0.36; p = 0.016). Multivariate analysis (65% variance) identified three clusters, with Algerian rosemary and multiflorals achieving consumer acceptance similar to Polish products, highlighting their competitiveness in specialised markets. Full article

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Open AccessProceeding Paper

Multicomponent Synthesis of the New Compound 2-Benzyl-6-(3-((7-chloroquinolin-4-yl)amino)propyl)-3-morpholino-7-(4-pyridin-2-yl)phenyl)-6,7-dihidro-5H-pyrrolo[3,4-b]pyridin-5-one

by Roberto E. Blanco-Carapia, Rodolfo Alonso-Pérez, Alejandro Islas-Jácome and Eduardo Gonzalez-Zamora

Chem. Proc. 2025, 18(1), 93; https://doi.org/10.3390/ecsoc-29-26676 - 11 Nov 2025

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Abstract

The combination of multicomponent reactions with post-transformation processes is a powerful strategy for the rapid synthesis of structurally complex polyheterocycles. Herein, we describe the preparation of the novel compound 2-benzyl-6-(3-((7-chloroquinolin-4-yl)amino)propyl)-3-morpholino-7-(4-(pyridin-2-yl)phenyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one via a sequence that combines an Ugi-Zhu reaction with [...] Read more.

The combination of multicomponent reactions with post-transformation processes is a powerful strategy for the rapid synthesis of structurally complex polyheterocycles. Herein, we describe the preparation of the novel compound 2-benzyl-6-(3-((7-chloroquinolin-4-yl)amino)propyl)-3-morpholino-7-(4-(pyridin-2-yl)phenyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one via a sequence that combines an Ugi-Zhu reaction with a cascade process (aza-Diels–Alder/N-acylation/aromatization) under microwave irradiation in chlorobenzene using ytterbium (III) triflate (Yb(OTf)₃) as the catalyst. The method provided the target polyheterocycle in 75% yield and 85% atom economy. Structural characterization was performed by 1D (¹H and ¹³C) and 2D (COSY, HSQC and HMBC) NMR spectroscopy, and the molecular mass was confirmed by high-resolution mass spectrometry (HRMS). These results illustrate the effectiveness of MCR as powerful synthetic tools for expanding chemical diversity. Full article

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Open AccessProceeding Paper

Contribution to the Chemistry of Randia echinocarpa

by Dalia I. Díaz-Arellano, Armando Talavera-Alemán, Gabriela Rodríguez-García, Rosa E. del Río and Mario A. Gómez-Hurtado

Chem. Proc. 2025, 18(1), 94; https://doi.org/10.3390/ecsoc-29-26674 - 11 Nov 2025

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Abstract

Plants from the Randia genus (Rubiaceae) are used in Mexican traditional medicine, where diseases such as diabetes, cancer, and chronic inflammation are treated with these plants. Particularly, Randia echinocarpa Sessé & Moc. ex DC (endemic in Mexico) is used in the northern region [...] Read more.

Plants from the Randia genus (Rubiaceae) are used in Mexican traditional medicine, where diseases such as diabetes, cancer, and chronic inflammation are treated with these plants. Particularly, Randia echinocarpa Sessé & Moc. ex DC (endemic in Mexico) is used in the northern region to treat kidney diseases and stomach disorders, while in the central area, this plant is used to treat circulatory and lung diseases, cancer, diabetes, and malaria. Previous research on this plant has highlighted the antibacterial potential of extracts from leaves and stems and nematicidal and antioxidant activities for fruit extracts. Phytochemical studies of this plant have been poorly explored, though the presence of mannitol, triterpene, and phytosterol compounds as main components in extracts from fruits was described. In this research, the chemical study of leaves and fruits of R. echinocarpa is described. The presence of gardenoside as the main component of the methanolic extract from leaves was determined after a phytochemical analysis. This compound could be directly related to the use of R. echinocarpa in traditional medicine since scientific reports suggested its potential as an anti-inflammatory and a pain suppressor, as well as its inhibitory effect on free fatty acid (FFA)-induced cellular steatosis. In addition, β-gardiol was isolated from fruit extract. A chemical correlation of β-gardiol with gardenoside was performed by enzymatic hydrolysis. Other components, including ursolic acid, stigmasterol, sitosterol, and D-mannitol, were also identified. All compounds were characterized by their physical and spectroscopic data. Full article

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Open AccessProceeding Paper

Lignin-Catalyzed Synthesis of Phenoxyacetic Acid: A Sustainable Approach to Functional Molecule Development

by Amrut Patil, Vinayak Chaudhari, Sharad R. Patil, Gokul P. Borse and Vikas Patil

Chem. Proc. 2025, 18(1), 95; https://doi.org/10.3390/ecsoc-29-26869 - 12 Nov 2025

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Abstract

Phenoxyacetic acid is a common reagent which is synthesized by the reaction of phenol and chloroacetic acid. This study underscores the importance of phenoxyacetic acid derivatives as valuable building blocks for the development of functional molecules with diverse applications. Here we utilize biowaste-derived [...] Read more.

Phenoxyacetic acid is a common reagent which is synthesized by the reaction of phenol and chloroacetic acid. This study underscores the importance of phenoxyacetic acid derivatives as valuable building blocks for the development of functional molecules with diverse applications. Here we utilize biowaste-derived lignin (BDC) as a catalyst, since the texture of lignin presents a porous surface for a reaction with a mildly acidic nature to occur, as well as speeding up that reaction. The catalyst was isolated and characterized for its surface morphology by BET and SEM analysis. Phenoxyacetic acid (PAA) was synthesized from the reaction of phenol and chloroacetic acid in the presence of the lignin catalyst. The reaction complies with the green protocol performed in water as a solvent. The optimized conditions of the reaction at an ambient temperature range of 60–65 °C and 10 mole % of catalyst and the reaction of phenol with chloroacetic acid under alkaline conditions with a yield in the range of 78–82% were noted. The reaction progress was tracked using thin-layer chromatography (TLC) with a toluene–methanol (9:1) solvent system. Upon completion of the reaction (typically within 20–40 min), 35% HCl was added to acidify the mixture. The reaction mixture was then filtered to recover the catalyst and the resulting filtrate was extracted with benzene. The extract was subsequently subjected to vacuum distillation to obtain the desired product. Catalysts play an important role in chemical reactions where the rate of reaction depends on the surface area available at the catalyst site. Full article

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Open AccessProceeding Paper

Impact of B-Ring Substitution on the Anti-Inflammatory Activity of Nitrochalcones

by Erika Alarcón-Matus, Alam Yair Hidalgo, Carlos Ernesto Lobato-García, Abraham Gómez-Rivera, Luis Fernando Roa de la Fuente, Cuauhtémoc Alvarado-Sánchez, Hidemí Aguilar-Mariscal, Miguel Ángel Vilchis-Reyes and Nancy Romero Ceronio

Chem. Proc. 2025, 18(1), 96; https://doi.org/10.3390/ecsoc-29-26874 - 12 Nov 2025

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Abstract

A series of three chalcones with a nitro moiety in ring B (compounds 3a–c) was obtained by following a classic Claisen–Schmidt condensation procedure, which involved hydro-alcoholic conditions at room temperature. The reaction yields are consistently high (>90%), and the spectroscopic data are [...] Read more.

A series of three chalcones with a nitro moiety in ring B (compounds 3a–c) was obtained by following a classic Claisen–Schmidt condensation procedure, which involved hydro-alcoholic conditions at room temperature. The reaction yields are consistently high (>90%), and the spectroscopic data are in close agreement with the anticipated structures. The anti-inflammatory protective effect of 3a–c was evaluated using the carrageenan-induced rat hind paw edema model. Moreover, a Tukey test was conducted to compare the data obtained herein with those for chalcones containing the nitro moiety in Ring A. Full article

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Open AccessProceeding Paper

New Synthetic Applications of 2-Benzylidene-1-indanones: Synthesis of 4b,10,10a,11-Tetrahydro-5H-indeno[1,2-H]quinoline and 1′-(Diisopropylamino)-2,2′-spirobi[indene]-1,3′(1′H,3H)-dione

by Ramón J. Estévez, Juan C. Estévez and Ana M. Martínez

Chem. Proc. 2025, 18(1), 97; https://doi.org/10.3390/ecsoc-29-26867 - 12 Nov 2025

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Abstract

2-Benzylidene-1-indanones constitute a family of heterocyclic compounds with a wide range of pharmacological and material applications. Here we present preliminary results of new chemistry in this field. An acid-mediated aldolic condensation of 1-indanone with o-nitrobenzaldehyde provided (E)-2-(2-nitrobenzylidene)-2,3-dihydro-1H-inden-1-one, which, [...] Read more.

2-Benzylidene-1-indanones constitute a family of heterocyclic compounds with a wide range of pharmacological and material applications. Here we present preliminary results of new chemistry in this field. An acid-mediated aldolic condensation of 1-indanone with o-nitrobenzaldehyde provided (E)-2-(2-nitrobenzylidene)-2,3-dihydro-1H-inden-1-one, which, when subjected to catalytic hydrogenation, led directly to 4b,10,10a,11-tetrahydro-5H-indeno[1,2-b]quinoline, as a result of several successive spontaneous reactions. On the other hand, a base-mediated aldolic condensation of 1-indanone with o-methoxycarbonylbenzaldehyde yielded methyl (E)-2-((1-oxo-1,3-dihydro-2H-inden-2-ylidene)methyl)benzoate which, when treated with LDA, led to the formation of 1′-(diisopropylamino)-2,2′-spirobi[indene]-1,3′(1′H,3H)-dione. Full article

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Open AccessProceeding Paper

The Mannich Reaction of the S,N-Binucleophilic Species Derived from Meldrum’s Acid with HCHO and Primary Amines

by Anastasiya Yu. Skachkova, Alena A. Russkikh and Victor V. Dotsenko

Chem. Proc. 2025, 18(1), 98; https://doi.org/10.3390/ecsoc-29-26680 - 11 Nov 2025

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Abstract

We investigated the reactivity of a new sulfur-containing compound derived from Meldrum’s acid and phenyl isothiocyanate, triethylammonium 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)(phenylamino)methanethiolate. Under aminomethylation conditions (using aqueous formaldehyde and primary amines), this compound undergoes a double aminomethylation to form novel 1,3,5-thiadiazine derivatives. These new compounds, 2,2-dimethyl-5-(3-phenyl-1,3,5-thiadiazinan-2-ylidene)-1,3-dioxane-4,6-diones, were [...] Read more.

We investigated the reactivity of a new sulfur-containing compound derived from Meldrum’s acid and phenyl isothiocyanate, triethylammonium 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)(phenylamino)methanethiolate. Under aminomethylation conditions (using aqueous formaldehyde and primary amines), this compound undergoes a double aminomethylation to form novel 1,3,5-thiadiazine derivatives. These new compounds, 2,2-dimethyl-5-(3-phenyl-1,3,5-thiadiazinan-2-ylidene)-1,3-dioxane-4,6-diones, were previously unknown. This study also explores some properties of the synthesized 1,3,5-thiadiazines. Full article

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Open AccessProceeding Paper

In Silico Studies of Biological Activity and Toxicity of Naturally Occurring Buchenavianines

by Renata Gašparová

Chem. Proc. 2025, 18(1), 99; https://doi.org/10.3390/ecsoc-29-26730 - 11 Nov 2025

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Abstract

Buchenavianine, or 7-hydroxy-5-methoxy-8-(1-methylpiperidin-2-yl)flavone, along with its related compounds O-Demethylbuchenavianine, N-demethylbuchenavianine, and N,O-bis(dimethyl)buchenavianine, belong to the class of piperidine-flavonoid alkaloids, possessing a piperidine ring connected to the C8-position of the flavonoid skeleton. Buchenavianine derivatives have been primarily isolated from [...] Read more.

Buchenavianine, or 7-hydroxy-5-methoxy-8-(1-methylpiperidin-2-yl)flavone, along with its related compounds O-Demethylbuchenavianine, N-demethylbuchenavianine, and N,O-bis(dimethyl)buchenavianine, belong to the class of piperidine-flavonoid alkaloids, possessing a piperidine ring connected to the C8-position of the flavonoid skeleton. Buchenavianine derivatives have been primarily isolated from Buchenavia macrophylla and also found in B. capitata. Studies have suggested that buchenavianines may possess anti-inflammatory, antioxidant, anti-HIV, and anticancer properties. Understanding the biological activity of buchenavianine derivatives is crucial for assessing their potential as drug candidates, considering factors such as pharmacokinetics and toxicity. The present study focuses on the in silico prediction of antibacterial, antiviral, and antifungal activities using the AntiBac-pred, antiVir-pred, and AntiFun-pred tools available on the Way2drug platform. Results are presented as confidence values indicating the likelihood of inhibitory or non-inhibitory effects against specific pathogens (bacteria, viruses, or fungi). The calculations suggest that the natural buchenavianines under investigation are likely to exhibit antibacterial activity with confidence values ranging from 0.4980 to 0.3390, even against resistant bacterial strains. Antifungal activity was predicted with confidence values of 0.1250–0.0274, while calculations of antiviral activity resulted in high confidence values of 0.8739 to 0.7500, highlighting their potential as antiviral agents. Toxicity assessments of buchenavianine derivatives were conducted using ProTox 3.0 software. The results indicate that all compounds would be non-toxic with a low probability of neurotoxicity and a high probability of respiratory toxicity. Full article

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Open AccessProceeding Paper

Kinetic Study of the Reaction Between 7-Methoxy-1-Tetralone and Glyoxylic Acid via Basic Catalysis

by Asley K. Robles, Elvia V. Cabrera, Michelle E. Herrera, Jhonny Correa-Abril and Ullrich Stahl

Chem. Proc. 2025, 18(1), 100; https://doi.org/10.3390/ecsoc-29-26702 - 11 Nov 2025

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Abstract

The present study focuses on the kinetics of the Knoevenagel condensation reaction between 7-methoxy-1-tetralone (1) and glyoxylic acid (2), catalyzed by potassium tert-butoxide in tert-butanol as a solvent, using a batch-type system under nitrogen atmosphere. The objective of this study [...] Read more.

The present study focuses on the kinetics of the Knoevenagel condensation reaction between 7-methoxy-1-tetralone (1) and glyoxylic acid (2), catalyzed by potassium tert-butoxide in tert-butanol as a solvent, using a batch-type system under nitrogen atmosphere. The objective of this study was to synthesize the product (E)-2-(7-methoxy-1-oxo-3,4-dihydronaphthalen-2(1H)-ylidene) acetic acid (3). The reaction was conducted under controlled temperature conditions (65 °C, 75 °C and 85 °C), considering five specified time intervals to monitor its progress by thin layer chromatography (TLC) and high-performance liquid chromatography (HPLC). The kinetic data obtained was analyzed through three different mathematical methods: integral, differential, and nonlinear regression method, in order to determine the most suitable kinetic model. Applying the power law, the findings indicated that the pseudo-second order model, which was estimated via nonlinear regression, showed the best fit with the experimental data, characterized by minimal discrepancy between the calculated and observed values. The kinetic constants (k) obtained at temperatures of 65 °C, 75 °C and 85 °C were 0.89, 1.77 and 3.42 mL mmol⁻¹ min⁻¹, respectively. The pre-exponential factor (A) was calculated to be 2.194 × 10¹⁰ mL mmol⁻¹ min⁻¹, and the activation energy (Ea) was determined to be 67.22 kJ mol⁻¹. The product yield at these temperatures was 17.01%, 81.40% and 72.59%, respectively. The final product was characterized by GC-MS, FTIR, and UV-Vis. In conclusion, the kinetic study of the reaction was able to determine the optimal Knoevenagel condensation reaction conditions between (3) and (2) catalyzed by potassium tert-butoxide, and to facilitate understanding of the mechanism involved. Full article

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Open AccessProceeding Paper

Study on Diels–Alder Reaction of Spilanthol

by Rodrigo Barrón-Velázquez, Mariana Macías-Alonso, Edgar I. Juárez-Robles and Joaquín González Marrero

Chem. Proc. 2025, 18(1), 101; https://doi.org/10.3390/ecsoc-29-26737 - 12 Nov 2025

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Abstract

This study explores the Diels–Alder reaction using spilanthol, a natural diene isolated from Heliopsis longipes roots, to synthesize potentially bioactive compounds. Spilanthol was purified through silica gel column chromatography, yielding 16 g/kg of dried roots, and characterized by ¹H NMR spectroscopy. Among [...] Read more.

This study explores the Diels–Alder reaction using spilanthol, a natural diene isolated from Heliopsis longipes roots, to synthesize potentially bioactive compounds. Spilanthol was purified through silica gel column chromatography, yielding 16 g/kg of dried roots, and characterized by ¹H NMR spectroscopy. Among the dienophiles tested, only p-anisaldehyde reacted efficiently in the presence of BF₃·OEt₂ as a Lewis acid catalyst. A cyclic adduct was obtained with yields of 9.72% (endo) and 24.32% (exo). ¹H NMR analysis confirmed the formation of a pyran ring, demonstrating the viability of this synthetic pathway for producing functionalized cyclic compounds with potential biological activity. Full article

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Open AccessProceeding Paper

Optimized Alkaline Extraction of Lignin from Maize Stover Agricultural Waste

by Jaime Juan Huerta-Delgado, Aura Cristina Alvarado-Villafan, Zaira Valeria Barrientos-Rico, Hannah Sofía Morales-Hernández, Paulina Jocelyn Rico-Velázquez and Pedro A. Cano

Chem. Proc. 2025, 18(1), 102; https://doi.org/10.3390/ecsoc-29-26675 - 11 Nov 2025

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Abstract

Lignin, an abundant biopolymer in biomass, represents significant potential for environmental applications, particularly in heavy metal adsorption from contaminated water. In Mexico, maize stover, a major agricultural by-product in the Bajío region, is often underutilized, leading to environmental pollution. This study focuses on [...] Read more.

Lignin, an abundant biopolymer in biomass, represents significant potential for environmental applications, particularly in heavy metal adsorption from contaminated water. In Mexico, maize stover, a major agricultural by-product in the Bajío region, is often underutilized, leading to environmental pollution. This study focuses on optimizing lignin extraction from maize stover to transform this waste into a value-added material, addressing both waste management and water treatment challenges. Lignin was extracted via alkaline hydrolysis using NaOH under varying conditions: NaOH concentration (10–40% m/V), temperature (25–60 °C), and reaction time (3–72 h). Two particle sizes (20 and 100 mesh) were tested, with mechanical agitation or sonication (40 kHz) as energy sources. The extracted lignin was characterized using FTIR spectroscopy to confirm its structural integrity. The highest lignin yield (11%) was achieved using 40% NaOH at 25 °C with sonication for 25 min, matching the theoretical lignin content in maize stover (11.1%). Traditional mechanical agitation at 60 °C for 72 h yielded only 8%. Ultrasonication not only improved efficiency but also reduced the reaction time and energy consumption. The particle size (20 mesh) marginally enhanced yields, though handling larger particles proved more practical. The FTIR analysis confirmed the characteristic lignin functional groups, including aromatic rings and hydroxyl groups. The NaOH solution was successfully recovered for reuse, enhancing the sustainability of the method. Ultrasonication significantly optimizes lignin extraction from maize stover, offering a greener, faster, and more efficient alternative to conventional methods. This approach aligns with circular economy principles by minimizing waste and maximizing resource efficiency. Full article

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Open AccessProceeding Paper

Silver-Catalyzed Synthesis of Functionalized 1,7-Naphthyridine Derivatives Using 2-Aminobenzamide Derivatives and ortho-Alkynylquinoline Carbaldehydes as Starting Materials

by Kapil Chahal, Ravikumar Badhavath and K. Rajender Reddy

Chem. Proc. 2025, 18(1), 103; https://doi.org/10.3390/ecsoc-29-26846 - 12 Nov 2025

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Abstract

Fused polycyclic 1,7-naphthyridines are important N-heterocyclic scaffolds with potential applications in medicinal chemistry and materials science. Conventional methods for their synthesis often require harsh conditions or multiple steps, limiting functional group compatibility and scalability. Herein, we report a one-pot silver-catalyzed cyclization strategy that [...] Read more.

Fused polycyclic 1,7-naphthyridines are important N-heterocyclic scaffolds with potential applications in medicinal chemistry and materials science. Conventional methods for their synthesis often require harsh conditions or multiple steps, limiting functional group compatibility and scalability. Herein, we report a one-pot silver-catalyzed cyclization strategy that proceeds under mild conditions, tolerates diverse functional groups, and is amenable to gram-scale synthesis. The reaction features a simple workup involving celite filtration and standard purification. Preliminary studies indicate that these N-heterocycles exhibit promising photophysical and medicinal properties, highlighting their potential in light-emitting devices and therapeutic development. Full article

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Open AccessProceeding Paper

Repurposing FDA-Approved Drugs as Potential Inhibitors of MbtB for Tuberculosis Therapy

by Soumi Chakraborty and Venkatesan Jayaprakash

Chem. Proc. 2025, 18(1), 104; https://doi.org/10.3390/ecsoc-29-26726 - 11 Nov 2025

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Abstract

Tuberculosis (TB) remains a major global health concern, underscoring the urgent need for innovative therapeutic approaches. In this study, we aimed to identify potential inhibitors of phenyloxazoline synthase MbtB, an essential enzyme involved in the iron acquisition pathway of Mycobacterium tuberculosis and a [...] Read more.

Tuberculosis (TB) remains a major global health concern, underscoring the urgent need for innovative therapeutic approaches. In this study, we aimed to identify potential inhibitors of phenyloxazoline synthase MbtB, an essential enzyme involved in the iron acquisition pathway of Mycobacterium tuberculosis and a promising target for drug development. To this end, a curated library of FDA-approved drugs from the ZINC database was systematically screened to uncover compounds with potential inhibitory activity against MbtB.Multiple conformations of the substrate’s transition state structure were utilized as query models. Conformational ensembles for both the query molecules and compounds within the FDA-approved drug library were generated using Balloon (v1.8.2). Virtual screening was then conducted using ShaEP (v1.4.0), which evaluates shape and electrostatic potential similarity, resulting in the identification of several promising candidate inhibitors.Molecular dynamics simulation was performed to understand molecular-level interaction between the top 5 hits and the target protein. Top hits will be procured, testing their anti-TB activity in ion-rich and ion-deprived media, as reported in earlier publications. Full article

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Open AccessProceeding Paper

Simulation and Design of Anti and Syn Isomers of Mannich-Type Compounds Using DFT Calculations and Molecular Docking Analysis

by Amira Ait Belkacem and Hichem Sadrik Kettouche

Chem. Proc. 2025, 18(1), 105; https://doi.org/10.3390/ecsoc-29-26729 - 11 Nov 2025

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Abstract

A theoretical study of anti–syn Mannich compound type β-amino ketones using DFT was performed to identify the more stable conformer with a higher energy gap, indicating greater stability and lower reactivity. Docking studies suggest low biological activity, while the opposite conformer shows higher [...] Read more.

A theoretical study of anti–syn Mannich compound type β-amino ketones using DFT was performed to identify the more stable conformer with a higher energy gap, indicating greater stability and lower reactivity. Docking studies suggest low biological activity, while the opposite conformer shows higher potential. Full article

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Open AccessProceeding Paper

A Green and Efficient One-Pot Synthesis of 2,3-Diphenylquinoxaline Using Sodium Hypochlorite as a Sustainable Oxidant

by Nitin R. Deore, Vivek P. Shewale, J. Oscar C. Jimenez-Halla, Pragya, Arun Gabaji Dholi, Darien I. Martinez-Valencia, Tushar Janardan Pawar and Sachin V. Patil

Chem. Proc. 2025, 18(1), 106; https://doi.org/10.3390/ecsoc-29-26872 - 12 Nov 2025

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Abstract

A highly efficient and sustainable one-pot method for the synthesis of 2,3-diphenylquinoxaline (DPQ) is presented. The reaction employs sodium hypochlorite as an inexpensive and eco-friendly oxidant for the conversion of benzoin, followed by condensation with o-phenylenediamine in an ethanol/water system. This green approach [...] Read more.

A highly efficient and sustainable one-pot method for the synthesis of 2,3-diphenylquinoxaline (DPQ) is presented. The reaction employs sodium hypochlorite as an inexpensive and eco-friendly oxidant for the conversion of benzoin, followed by condensation with o-phenylenediamine in an ethanol/water system. This green approach demonstrates remarkable versatility, affording excellent yields under photochemical (96%), reflux (92%), and electrochemical (83%) conditions. To provide mechanistic insight, computational studies were conducted, revealing the reaction pathway and identifying key energetic barriers. This work offers a practical and environmentally benign alternative for synthesizing important quinoxaline derivatives. Full article

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Open AccessProceeding Paper

In Silico Evaluation of Synthetic Hydrophobic Fluorescent NBD- and DANSYL-Derivatives as Potential Inhibitors of Insect Chitinases

by Yaroslav Faletrov, Polina Yakovets and Nina S. Frolova

Chem. Proc. 2025, 18(1), 107; https://doi.org/10.3390/ecsoc-29-26895 - 13 Nov 2025

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Abstract

Docking calculations in semi-automatic virtual screening mode have been performed using AutoDock Vina (5 × 5 × 5 nm grid box, centered on the chain A) and FYTdock helper software. N-hexanoyl ciprofloxacin has been found to bind with chitinases from Ostrinia furnacalis (pdb [...] Read more.

Docking calculations in semi-automatic virtual screening mode have been performed using AutoDock Vina (5 × 5 × 5 nm grid box, centered on the chain A) and FYTdock helper software. N-hexanoyl ciprofloxacin has been found to bind with chitinases from Ostrinia furnacalis (pdb codes: 7vrg, 6jaw, 6jay, 6jmn, 5y2b; energy of bindings (Ebind) −10.2…−9.7). N-hexanoyl-N’-NBD-piperazine, and NpipHex bind in silico with the enzyme less effectively (pdb codes: 6jaw, 5y2b, 6jay, 5y2c, 3wkz; Ebind −9.3…−8.9). Lipid-like N-NBD-oleylamine and N-Dansyl-oleylamine demonstrated quite similarly, but smaller affinity (Ebind −8.6…−8.0). Examples of interactions close to the active sites of the chitinases were found for all compounds. These results provide new insights into insect biochemistry of chitinases showing new molecular scaffolds suitable as prototypes of tools for pest control or fluorescence-based screening. Full article

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Open AccessProceeding Paper

Computational Insights into the Open–Closed Equilibrium of Substituted Spiropyrans: Stability and Optical Properties

by Matías Capurso, Gabriel Radivoy, Juan Mancebo-Aracil, Fabiana Nador and Viviana Dorn

Chem. Proc. 2025, 18(1), 108; https://doi.org/10.3390/ecsoc-29-26725 - 11 Nov 2025

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Abstract

Spiropyran (SP)–Merocyanine (MC) systems represent versatile molecular switches, with their open–closed equilibrium can be finely tuned by their structural characteristics. In this study, we combined conformational sampling, DFT (Density Functional Theory) calculations to rationalize the distinct behaviors of two recently synthesized derivatives: SP1/MC1 [...] Read more.

Spiropyran (SP)–Merocyanine (MC) systems represent versatile molecular switches, with their open–closed equilibrium can be finely tuned by their structural characteristics. In this study, we combined conformational sampling, DFT (Density Functional Theory) calculations to rationalize the distinct behaviors of two recently synthesized derivatives: SP1/MC1 and SP3/MC3. While SP1 primarily exists in the colorless, non-fluorescent SP form, MC3 remains stabilized in the colored, open MC state, displaying intense emission. Our results reveal that allyl and benzyl substituents impose conformational constraints that limit interconversion, while hydroxyl substitution and solvent polarity modulate the relative stability of the SP and MC isomers. Full article

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Open AccessProceeding Paper

Reimagining QSAR Modeling with Quantum Chemistry: A CYP1B1 Inhibitor Case Study

by Abanish Biswas and Venkatesan Jayaprakash

Chem. Proc. 2025, 18(1), 109; https://doi.org/10.3390/ecsoc-29-26891 - 13 Nov 2025

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Abstract

Cytochrome P450 1B1 (CYP1B1) is an important anticancer target due to its overexpression in tumors and role in carcinogen metabolism. In this work, we attempted to build a first-generation QSAR model for 63 synthesized inhibitors using Quantum Chemical Descriptors (QCDs) and Thermodynamic Descriptors [...] Read more.

Cytochrome P450 1B1 (CYP1B1) is an important anticancer target due to its overexpression in tumors and role in carcinogen metabolism. In this work, we attempted to build a first-generation QSAR model for 63 synthesized inhibitors using Quantum Chemical Descriptors (QCDs) and Thermodynamic Descriptors (TCDs) derived from xTB calculations. After descriptor reduction was carried out by multicollinearity analysis, recursive feature elimination (RFE), different regression and classification models were built with eight selected descriptors. Validation included k-fold cross-validation, leave-one-out CV, bootstrapping, Y-randomization, and applicability domain analysis. Among the different classifiers, Support Vector Classifier (rbf kernel) model showed promising internal validation (accuracy ~0.72, ROC-AUC ~0.79); however, stringent validations revealed bias toward predicting actives (recall ~1.0, ROC-AUC collapse). Y-randomization confirmed the non-random nature of the structure–activity relationship, while the Williams plot indicated most compounds were within the applicability domain. Although preliminary, this work demonstrates the feasibility of quantum descriptor-based QSAR modeling of CYP1B1 inhibitors and outlines pathways for improving model balance and predictive power Full article

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Open AccessProceeding Paper

A Novel Approach to Using Magnetite Nanoparticles in Heterogeneous Catalysis: Microwave Assisted Synthesis of 1,3-Oxathiolan-5-ones

by Fernando Javier Lorenzo, Gabriela Montiel Schneider, Verónica Leticia Lassalle, Darío Cesar Gerbino and Romina Andrea Ocampo

Chem. Proc. 2025, 18(1), 110; https://doi.org/10.3390/ecsoc-29-26684 - 11 Nov 2025

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Abstract

We report a solvent-free, microwave-assisted protocol for the synthesis of 2,2-disubstituted 1,3-oxathiolan-5-ones catalyzed by magnetite nanoparticles (MNPs). A design of experiments (DoE) approach was employed to optimize reaction parameters using the model reaction between acetophenone and 2-mercaptoacetic acid. Temperature, catalyst loading, and stoichiometry [...] Read more.

We report a solvent-free, microwave-assisted protocol for the synthesis of 2,2-disubstituted 1,3-oxathiolan-5-ones catalyzed by magnetite nanoparticles (MNPs). A design of experiments (DoE) approach was employed to optimize reaction parameters using the model reaction between acetophenone and 2-mercaptoacetic acid. Temperature, catalyst loading, and stoichiometry emerged as the most influential factors. Although the aromatic model substrate afforded modest yields (up to 24% by GC), the optimized conditions applied to aliphatic and cyclic ketones led to significantly higher yields, reaching up to 92%. This study highlights the value of combining heterogeneous nanocatalysis, microwave irradiation, and DoE to streamline optimization in heterocyclic synthesis. Full article

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Open AccessProceeding Paper

Tolerance of Hydroxyl and Ortho-Substituted Groups in the Hayashi–Miyaura Reaction: A Study on Nitroolefin Substrates

by Tomáš Hlavatý, Pavel Drabina, Jiří Váňa and Jan Bartáček

Chem. Proc. 2025, 18(1), 111; https://doi.org/10.3390/ecsoc-29-27268 - 21 Nov 2025

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Abstract

This study researches the underexplored potential of the palladium-catalyzed Hayashi–Miyaura reaction in asymmetric synthesis, focusing on the preparation of novel derivatives of 2,2-diaryl-1-nitroethanes. These compounds are of interest as potential building blocks in medicinal and materials chemistry, yet they remain largely unexamined in [...] Read more.

This study researches the underexplored potential of the palladium-catalyzed Hayashi–Miyaura reaction in asymmetric synthesis, focusing on the preparation of novel derivatives of 2,2-diaryl-1-nitroethanes. These compounds are of interest as potential building blocks in medicinal and materials chemistry, yet they remain largely unexamined in enantioselective transformations. The study specifically targets three challenging substrates: 1,3-dimethoxy-5-(2-nitro-1-(o-tolyl)ethyl)benzene, 2-(2-nitro-1-phenylethyl)phenol, and 4-(2-nitro-1-phenylethyl)phenol. These molecules were selected to probe the reaction’s tolerance toward ortho-substitution and free hydroxyl groups—features known to complicate catalytic processes. Full article

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Open AccessProceeding Paper

Synthesis and In Silico Screening of Biological Activity of Novel Bisazomethines Containing 1,3-Diazine Fragment: Perspectives in Organic Synthesis and Pharmaceuticals

by Aleksandr V. Dambaev, Denis A. Kolesnik, Igor P. Yakovlev, Tamara L. Semakova and Polina O. Levshukova

Chem. Proc. 2025, 18(1), 112; https://doi.org/10.3390/ecsoc-29-26907 - 13 Nov 2025

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Abstract

Bridged 1,3-diazine bisazomethines were synthesized via the nucleophilic addition of phenylenediamines to 4,6-dihydroxypyrimidine-5-carbaldehydes in methanol/water. Structures were confirmed by NMR spectroscopy. In silico screening (PASS-online, CLC-pred, Antivir-pred, GUSAR-online) revealed broad bioactivity (antibacterial, antifungal, antiviral) and OECD Class 4 toxicity, indicating high safety and [...] Read more.

Bridged 1,3-diazine bisazomethines were synthesized via the nucleophilic addition of phenylenediamines to 4,6-dihydroxypyrimidine-5-carbaldehydes in methanol/water. Structures were confirmed by NMR spectroscopy. In silico screening (PASS-online, CLC-pred, Antivir-pred, GUSAR-online) revealed broad bioactivity (antibacterial, antifungal, antiviral) and OECD Class 4 toxicity, indicating high safety and therapeutic potential. Full article

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Open AccessProceeding Paper

High-Throughput Virtual Screening of Affine Interactions of a Fluorescent Oleylamine Derivative with Protein Targets of Several Insects

by Polina Yakovets and Yaroslav Faletrov

Chem. Proc. 2025, 18(1), 113; https://doi.org/10.3390/ecsoc-29-26745 - 12 Nov 2025

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Abstract

Computer-aided docking combined with AlphaFold-based protein modeling revealed strong binding affinities of the ligand DOLA ((Z)-5-(dimethylamino)-N-(octadec-9-en-1-yl)naphthalene-1-sulfonamide) to metabolic proteins in the insect species Tenebrio molitor, Tribolium castaneum, Locusta migratoria, Lucilia cuprina, and Drosophila melanogaster. Significant interactions were observed [...] Read more.

Computer-aided docking combined with AlphaFold-based protein modeling revealed strong binding affinities of the ligand DOLA ((Z)-5-(dimethylamino)-N-(octadec-9-en-1-yl)naphthalene-1-sulfonamide) to metabolic proteins in the insect species Tenebrio molitor, Tribolium castaneum, Locusta migratoria, Lucilia cuprina, and Drosophila melanogaster. Significant interactions were observed with cytochrome P450 families CYP6 and CYP4 involved in detoxification, hormone regulation, and fatty acid metabolism, with binding energies ranging from −10.4 to −8.5 kcal/mol. DOLA also showed affinity for enzymes related to fatty acid metabolism and transport, including long-chain fatty acid-CoA ligase, fatty acyl-CoA reductases, CYP18a1, lipocalins, and fatty acid desaturases. These in silico findings highlight DOLA as a promising ligand for studying insect metabolic pathways and as a potential agent for population control, warranting further experimental validation. Full article

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Open AccessProceeding Paper

Structural Insights into Plasmepsin Inhibition by Phenolic Compounds from African Mistletoe (Tapinanthus globiferus) Parasitizing Vitex Doniana

by Momoh Hassanah, Jimoh Yusuf, Dauda Garba, Yau Jamilu, Mohammed Ibrahim Sule and Yahaya Mohammed Sani

Chem. Proc. 2025, 18(1), 114; https://doi.org/10.3390/ecsoc-29-27270 - 21 Nov 2025

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Abstract

The parasitic disease malaria necessitates novel drug targets due to increasing Plasmodium falciparum resistance. The purpose of this work was to investigate the antimalarial properties of four metabolites, namely catechin (Y10), catechin-3-gallate (Y11), 4-methoxyphenyl acryl aldehyde (Y12), and 4-hydroxy-3-methoxy acryl aldehyde (Y13), derived [...] Read more.

The parasitic disease malaria necessitates novel drug targets due to increasing Plasmodium falciparum resistance. The purpose of this work was to investigate the antimalarial properties of four metabolites, namely catechin (Y10), catechin-3-gallate (Y11), 4-methoxyphenyl acryl aldehyde (Y12), and 4-hydroxy-3-methoxy acryl aldehyde (Y13), derived from Tapinanthus globiferus, a traditional medicinal plant. Docking studies with important Plasmodium aspartic proteases, Plasmepsins I and II, showed good binding affinities, and Y11 showed the best binding affinity and a critical interaction with the catalytic dyad of Plm-II. The ADMET profile showed drug-likeness with low toxicity. These findings therefore position these metabolites, particularly Y11, as promising lead compounds for the development of antimalarial drugs. Full article

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Open AccessProceeding Paper

Nanostructured Algerian Coal: A Sustainable Carbon Source for Advanced Synthetic Applications

by Meriem Ferfar, Youssouf Driouche, Amina Dridi, Souad Narsis, El Fahem Sakher and Aissa Benselhoub

Chem. Proc. 2025, 18(1), 115; https://doi.org/10.3390/ecsoc-29-26871 - 12 Nov 2025

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Abstract

Algerian coal, traditionally exploited as a fossil fuel, can be valorized as a nanostructured carbon source for sustainable technologies. Reinterpreted physicochemical data highlight porous morphology, nanocrystalline carbon (~18 nm), and diverse functional groups. These features enable practical applications in adsorption for environmental remediation, [...] Read more.

Algerian coal, traditionally exploited as a fossil fuel, can be valorized as a nanostructured carbon source for sustainable technologies. Reinterpreted physicochemical data highlight porous morphology, nanocrystalline carbon (~18 nm), and diverse functional groups. These features enable practical applications in adsorption for environmental remediation, coal-supported catalysis, energy storage electrodes, and polymer nanocomposites. New statistical analyses and schematic representations emphasize functionality rather than raw characterization, distinguishing this work from earlier studies. By positioning coal within a circular economy framework, this study demonstrates its potential as a renewable, low-cost nanocarbon material contributing to green chemistry and advanced material design. Full article

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Open AccessProceeding Paper

Exploiting the Reactivity of Destabilized Pyrrolylketene for the Stereoselective Synthesis of β-Lactams

by Elaheh Babaei

Chem. Proc. 2025, 18(1), 116; https://doi.org/10.3390/ecsoc-29-26697 - 11 Nov 2025

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Abstract

β-Lactams are key scaffolds in synthetic and medicinal chemistry, valued for both therapeutic relevance and synthetic utility. Classical ketene-imine [2+2] cycloadditions often employ stabilized aryl ketenes, which display reduced reactivity and modest stereoselective. Disruption of π-conjugation in N-pyrrolylketene has been shown [...] Read more.

β-Lactams are key scaffolds in synthetic and medicinal chemistry, valued for both therapeutic relevance and synthetic utility. Classical ketene-imine [2+2] cycloadditions often employ stabilized aryl ketenes, which display reduced reactivity and modest stereoselective. Disruption of π-conjugation in N-pyrrolylketene has been shown to enhance electrophilicity and direct stereochemical outcomes in reactions with aromatic imines. The ketene, generated in situ from N-pyrrolylpropanoic acid, undergoes cycloaddition under mild conditions to give β-lactams with a strong preference for the trans isomer. Frontier molecular orbital analysis and mechanistic interpretation suggest a polar asynchronous pathway, highlighting ketene destabilization as a practical strategy for stereoselective β-lactam synthesis. Full article

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Open AccessProceeding Paper

Radical Scavenging Activity of Polyphenols Contained in Black Raspberries: An Assay of the Reaction with Galvinoxyl Radical Using Absorption and Emission Spectra

by Miguel León and Franklin Vargas Tovar

Chem. Proc. 2025, 18(1), 117; https://doi.org/10.3390/ecsoc-29-26909 - 13 Nov 2025

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Abstract

Black raspberries exhibit polyphenolic radical scavenging activity. This was demonstrated by analyzing changes in the absorption and emission spectra of galvinoxyl and black raspberry extract, respectively. Black raspberries are rich in polyphenols, such as anthocyanins and ellagic acid, which contribute to their potent [...] Read more.

Black raspberries exhibit polyphenolic radical scavenging activity. This was demonstrated by analyzing changes in the absorption and emission spectra of galvinoxyl and black raspberry extract, respectively. Black raspberries are rich in polyphenols, such as anthocyanins and ellagic acid, which contribute to their potent antioxidant activity. These polyphenols effectively neutralize free radicals such as the galvinoxyl radical, as demonstrated by studies that have measured their neutralization capacity. Absorption and emission spectroscopy were used to evaluate the efficacy of these antioxidants in neutralizing the galvinoxyl radical via quenching and/or scavenging. These spectra and chemiluminescence assays provide information about the interaction between the antioxidant extracts and the reactive oxygen substances (ROS). The position and number of hydroxyl groups in polyphenols can influence their scavenging ability, with ortho-hydroxy positions often being more effective. Polyphenols in black raspberries can donate electrons or hydrogen atoms to free radicals, neutralizing them and preventing oxidative damage. Polyphenols, particularly flavonoids, can effectively scavenge free radicals due to their structural features, such as the presence of a 3′,4′-dihydroxy group (catechol structure). Black raspberries extract showed efficient scavenging activity against galvinoxyl radical in ethanolic solutions when in darkness. The reactivity of this extract toward galvinoxyl (a model phenoxyl radical) in ethanol solution was also assessed. Full article

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Open AccessProceeding Paper

Tocopherol–Doxorubicin Conjugate as a Lipid–Prodrug: Synthetic Methods, Self-Assembly, Breast Cancer Cell Inhibition, and Theoretical Analysis

by Lara Caires, Dina Maciel, Rita Castro, Mara Gonçalves, Jorge A. M. Pereira, José S. Câmara, Jolanta Jaśkowska, João Rodrigues, Helena Tomás and Ruilong Sheng

Chem. Proc. 2025, 18(1), 118; https://doi.org/10.3390/ecsoc-29-26716 - 11 Nov 2025

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Abstract

Developing natural lipid-based conjugates/prodrugs has emerged as a promising topic in pharmaceutical chemistry and biomedicine. In this work, a natural antioxidant lipid, α-tocopherol (vitamin E), was covalently connected with doxorubicin (Dox) to synthesize a Toco–Dox conjugate through two approaches: triphosgene activation (method A) [...] Read more.

Developing natural lipid-based conjugates/prodrugs has emerged as a promising topic in pharmaceutical chemistry and biomedicine. In this work, a natural antioxidant lipid, α-tocopherol (vitamin E), was covalently connected with doxorubicin (Dox) to synthesize a Toco–Dox conjugate through two approaches: triphosgene activation (method A) and 4-nitrophenyl chloroformate activation (method B). The latter method is non-volatile and generates safe-to-handle byproduct 4-nitrophenol, making it much less hazardous and more eco-friendly. The molecular structure of Toco–Dox was characterized by ¹H, ¹³C NMR, FT-IR, and MALDI-TOF-MS. Toco–Dox could self-assemble into nanoparticles in the DMSO/water mixture and Toco–Dox nanoparticles were further characterized by DLS. Moreover, the molecular properties of Toco–Dox were theoretically calculated or virtually analyzed (Dox as a control). In addition, unlike (free) Dox, Toco–Dox showed moderate MCF-7 breast cancer cell inhibition (cytotoxicity) and a cytoplasm localization behavior. This work provided an efficient approach to develop a natural (fat-soluble) vitamin-based prodrug system for breast cancer chemotherapy. Full article

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Open AccessProceeding Paper

Quantum Chemical Parameters of TM-Pc Molecules: A Theoretical Investigation

by Manel Mabrouk and Jacek A. Majewski

Chem. Proc. 2025, 18(1), 119; https://doi.org/10.3390/ecsoc-29-26885 - 13 Nov 2025

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Abstract

We investigated quantum chemical parameters for single-molecule magnets using theoretical calculations using the density functional theory (DFT), which includes the Hubbard component (PBE+U). An investigation is conducted into the transition metal phthalocyanine molecules TM-Pc (3d transition metal with TM = Ti, Cr, Mn, [...] Read more.

We investigated quantum chemical parameters for single-molecule magnets using theoretical calculations using the density functional theory (DFT), which includes the Hubbard component (PBE+U). An investigation is conducted into the transition metal phthalocyanine molecules TM-Pc (3d transition metal with TM = Ti, Cr, Mn, Co, and Cu). The energy of the frontier molecular orbitals, gap (HOMO-LUMO), electronegativity, chemical potential, global hardness, softness, and electrophilicity index are among the electronic characteristics and reactivity indices associated with TM-Pc molecules that are displayed. These characteristics are intended to help comprehend and predict the future course of innovative experimental research. As a result, the suggested materials exhibit promising properties for spintronic applications. Full article

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Open AccessProceeding Paper

The Influence of Cucurbit[7]uril on the Photophysical Properties of Encapsulated Styryl Dye

by Olga P. Kolesnikova, Denis A. Ivanov, Igor V. Kryukov and Nikolai Kh. Petrov

Chem. Proc. 2025, 18(1), 120; https://doi.org/10.3390/ecsoc-29-26963 - 14 Nov 2025

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Abstract

The interaction between the styryl dye 4-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide (DASPI) and cucurbit[7]uril (CB[7]) in aqueous solution was studied by optical spectroscopy methods. Due to negatively charged portals, cucurbit[7]urils can form complexes with cationic styryl dye. This complexation alters the photophysical properties of the dye, [...] Read more.

The interaction between the styryl dye 4-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide (DASPI) and cucurbit[7]uril (CB[7]) in aqueous solution was studied by optical spectroscopy methods. Due to negatively charged portals, cucurbit[7]urils can form complexes with cationic styryl dye. This complexation alters the photophysical properties of the dye, such as absorption and fluorescence. It was previously found that the formation of 1:2 inclusion complexes leads to a shift in the absorption band. Such changes were previously attributed to protonation of the dye. To explain this effect, we hypothesize that it arises from the influence of the electrostatic field generated by the negatively charged portals of cucurbit[7]uril on the conjugated π-electron system of the dye. Full article

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Open AccessProceeding Paper

Studies on the Synthesis, Physical Properties, and Stability of Benzyl Ethers as Potential Heat Transfer Fluids

by Yosef Al Jasem and Thies Thiemann

Chem. Proc. 2025, 18(1), 121; https://doi.org/10.3390/ecsoc-29-26695 - 11 Nov 2025

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Abstract

Heat transfer fluids (HTFs) play a crucial role across a range of industries, absorbing and conveying thermal energy in applications, including as essential components in concentrating solar power systems. As a continuation of previous work, we look at extended dibenzyl ethers as HTFs. [...] Read more.

Heat transfer fluids (HTFs) play a crucial role across a range of industries, absorbing and conveying thermal energy in applications, including as essential components in concentrating solar power systems. As a continuation of previous work, we look at extended dibenzyl ethers as HTFs. The physical properties heat capacity and temperature-dependent density of selected dibenzyl ethers are investigated, and their values are compared with computational data using incremental methods for the estimation of group contributions within the structures towards the macroscopic properties of the compounds. The thermal stability of the dibenzyl ethers and their oxidative stability over a longer period of time are studied also. Full article

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Open AccessProceeding Paper

Valorization of Olive Oil Residues: Phytochemical Analysis and Potential Bioactivity

by Carlos Alvarez, Mauricio Bedoya and Margarita Gutiérrez

Chem. Proc. 2025, 18(1), 122; https://doi.org/10.3390/ecsoc-29-26727 - 11 Nov 2025

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Abstract

The valorization of olive oil production residues represents an innovative and sustainable strategy aligned with circular economy principles and the United Nations Sustainable Development Goals. In this study, we aimed to explore the phytochemical composition and neuroprotective potential of organic extracts obtained from [...] Read more.

The valorization of olive oil production residues represents an innovative and sustainable strategy aligned with circular economy principles and the United Nations Sustainable Development Goals. In this study, we aimed to explore the phytochemical composition and neuroprotective potential of organic extracts obtained from olive pomace of the Arbequina and Arbosana cultivars. Extracts were prepared through solid–liquid extraction and analyzed by high-performance liquid chromatography coupled with mass spectrometry (HPLC-MS), enabling the comprehensive identification of bioactive metabolites. The analysis revealed a diverse profile of phenolic compounds, including hydroxytyrosol, tyrosol, and multiple oleuropein derivatives, as well as triterpenic acids such as oleanolic and maslinic acids. These compounds are widely recognized for their antioxidant, anti-inflammatory, and neuroprotective activities. The antioxidant potential of the extracts was evaluated in vitro using DPPH and ABTS radical scavenging assays, showing significant activity comparable to that of standard antioxidants. Moreover, cholinesterase inhibitory assays demonstrated moderate to strong inhibition of acetylcholinesterase, an enzyme implicated in neurodegenerative diseases such as Alzheimer’s disease. To further elucidate the molecular basis of these effects, in silico molecular docking studies were performed on the most abundant compounds, revealing favorable binding affinities and interactions with key active site residues of acetylcholinesterase. Overall, these findings highlight olive pomace as a promising, underutilized source of bioactive compounds with potential applications in the development of functional foods, nutraceuticals, and neuroprotective therapeutic agents. The integration of in vitro and in silico approaches strengthens the evidence supporting the use of these extracts in future biomedical and industrial applications. Full article

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Open AccessProceeding Paper

Computational Insights into the Antimalarial Potential of Phytochemicals from Centella asiatica: A Molecular Docking Approach

by Susmita Yadav, Sumana Das and Anima Pandey

Chem. Proc. 2025, 18(1), 123; https://doi.org/10.3390/ecsoc-29-26912 - 13 Nov 2025

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Abstract

Parasitic diseases are some of the most lethal and pervasive infections globally, causing millions of cases of morbidity and mortality annually. Plasmodium falciparum is the predominant vector-borne pathogen, resulting in 0.5 million fatalities annually. Malaria, caused by Plasmodium falciparum, continues to be [...] Read more.

Parasitic diseases are some of the most lethal and pervasive infections globally, causing millions of cases of morbidity and mortality annually. Plasmodium falciparum is the predominant vector-borne pathogen, resulting in 0.5 million fatalities annually. Malaria, caused by Plasmodium falciparum, continues to be a significant worldwide health issue, requiring the development of novel treatment medicines to address increasing medication resistance. This study undertakes a focused in silico screening of phytochemicals derived from Centella asiatica against dihydrofolate reductase-thymidylate synthase (PfDHFR-TS), represented by PDB ID: 3BWK. This work investigated molecular modelling to clarify the probable mechanism of its anti-malarial activity through the suppression of falciparum proteins. Campesterol exhibits a maximal binding affinity (docking score: −8.6 Kcal/mol) for FP-2 from Plasmodium falciparum, as determined by our molecular docking investigation of 15 bioactive compounds from Centella asiatica. However, Ursolic acid and rutin also showed potential activity with significant docking scores (−8.5 and 8.4 Kcal/mol). Campesterol, recognized as a possible inhibitor of falciparum, offers a viable pathway for the treatment of malaria, necessitating additional investigation into its therapeutic use. This research provides significant insights into the molecular interactions between phytochemicals, facilitating innovative and successful strategies for malaria treatment. Our research indicates that polyphenols derived from Centella asiatica exhibit significant pharmacological potential against several biological targets. Full article

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Open AccessProceeding Paper

Discovery of a Selective PI3K Inhibitor Through Structure-Based Docking and Multilevel In Silico Validation

by Manjiri Bharasakare, Rahul D. Jawarkar, Pravin N. Khatale and Pramod V. Burakle

Chem. Proc. 2025, 18(1), 124; https://doi.org/10.3390/ecsoc-29-26881 - 12 Nov 2025

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Abstract

Phosphoinositide 3-kinase (PI3K) represents a pivotal therapeutic target implicated in cellular proliferation, metabolic processes, and oncogenic mechanisms. This research delineates a comprehensive in silico methodology for identifying effective, pharmacokinetically favorable PI3K inhibitors. Structure-based molecular docking was executed targeting the ATP-binding pocket of PI3K, [...] Read more.

Phosphoinositide 3-kinase (PI3K) represents a pivotal therapeutic target implicated in cellular proliferation, metabolic processes, and oncogenic mechanisms. This research delineates a comprehensive in silico methodology for identifying effective, pharmacokinetically favorable PI3K inhibitors. Structure-based molecular docking was executed targeting the ATP-binding pocket of PI3K, revealing that the highest-ranked compound, MOL ID: 11325, demonstrated a significant binding affinity, reflected by a docking score of −8.558 kcal/mol. ADMET and SwissADME profiling confirmed that molecule 11325 is Lipinski-compliant, P-gp non-substrate, has a bioavailability score of 0.55, no PAINS or Brenk alerts, and a favorable synthetic accessibility (2.68), supporting its drug-likeness and development potential. A 100 ns molecular dynamics simulation confirmed the stability of the PI3K–ligand complex, demonstrating minimal deviations in root mean square deviation (RMSD) and root mean square fluctuation (RMSF). The binding free energy, determined through the MMGBSA method, exhibited a favorable value (ΔG_bind ≈ −58.6 kcal/mol), thereby corroborating the ligand’s affinity. The FEL analysis revealed distinct low-energy states, while the PCA indicated minimal structural fluctuations, confirming a stable and specific binding mode. Molecule 11325 was designated as a novel, drug-like, and dynamically stable PI3K inhibitor by this integrated computational approach, indicating that it requires additional preclinical validation for therapeutic development. Full article

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Open AccessProceeding Paper

In Silico Analysis of Fluoroquinolone Derivatives as Inhibitors of Bacterial DNA Gyrase

by Evelin Jadán, Juan Diego Guarimata and Javier Santamaría-Aguirre

Chem. Proc. 2025, 18(1), 125; https://doi.org/10.3390/ecsoc-29-26889 - 13 Nov 2025

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Abstract

Antimicrobial resistance represents a mounting global health concern, primarily attributable to the widespread and indiscriminate use of antibiotics. This has led to the emergence of resistant strains and a gradual decline in the clinical efficacy of existing therapeutic agents. In this context, the [...] Read more.

Antimicrobial resistance represents a mounting global health concern, primarily attributable to the widespread and indiscriminate use of antibiotics. This has led to the emergence of resistant strains and a gradual decline in the clinical efficacy of existing therapeutic agents. In this context, the design of new antimicrobials remains a significant challenge. This study evaluated, using in silico tools, the binding affinity of eight novel fluoroquinolone derivatives against the DNA gyrase of six bacterial species, using moxifloxacin as the reference compound. Target protein sequences were retrieved from the Protein Data Bank and GenBank and subsequently modeled using SwissModel, I-TASSER, and Phyre2. The generated structures were assessed with MolProbity, and those with the best scores were selected for molecular docking. Proteins were prepared using Chimera 1.18 and AutoDockTools 1.5.7. The active site was identified with Discovery Studio 2024. Ligands were built in ZINC, prepared using Open Babel v3.1.1.60, and docked with AutoDock Vina v1.2.3.57. Docking validation was performed with DockRMSD. Considering these results, four new molecules (A1, B1, C1, and D2) were designed to improve their pharmacokinetic properties by modifying the TPSA value of the original structures. However, the new docking assays revealed that these optimized compounds did not exhibit a significant increase in affinity toward the target enzyme. The findings suggest that compound C retains a favorable profile as a potential antimicrobial agent against resistant strains. Full article

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Open AccessProceeding Paper

Synthesis and In Silico Evaluation 7-Hydroxycoumarin-4-Acetic Acid as Possible Cytochromes P450 Substrate

by Nikita Eremin, Polina Yakovets, Nina Frolova and Yaroslav Faletrov

Chem. Proc. 2025, 18(1), 126; https://doi.org/10.3390/ecsoc-29-26922 - 13 Nov 2025

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Abstract

7-hydroxycoumarin-4-acetic acid has been synthesized via Pechman condensation. In silico evaluation 7-hydroxycoumarin-4-acetic acid as a ligand of different structures of CYPs from PDB database was completed. The results of docking reveal possibilities to use this compound as a cytochromes P450 substrate. The best [...] Read more.

7-hydroxycoumarin-4-acetic acid has been synthesized via Pechman condensation. In silico evaluation 7-hydroxycoumarin-4-acetic acid as a ligand of different structures of CYPs from PDB database was completed. The results of docking reveal possibilities to use this compound as a cytochromes P450 substrate. The best energy binding amongst CYPs database was found for human CYP1A1 structure. Our results provide certain opportunities to use coumarin derivatives as inhibitors or activators of CYPs. Full article

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Open AccessProceeding Paper

Tetrakis (Hydroxymethyl)Phosphonium Chloride for Crosslinking Polyethylenimine (PEI) to Improve Metal Ion Extraction

by Arnaud Jullien, Didier Villemin, Nathalie Bar and Mohamed Amine Didi

Chem. Proc. 2025, 18(1), 127; https://doi.org/10.3390/ecsoc-29-26926 - 13 Nov 2025

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Abstract

Tetrakis (Hydroxymethyl) Phosphonium chloride (THPC) in aqueous solution reacts with amines to form aminomethylenephosphines. The reaction was studied with piperidine, and THPC was used with PEI. The reaction with PEI leads to new polymers with phosphine groups (PEI-P) and phosphine oxide (PEI-PO) after [...] Read more.

Tetrakis (Hydroxymethyl) Phosphonium chloride (THPC) in aqueous solution reacts with amines to form aminomethylenephosphines. The reaction was studied with piperidine, and THPC was used with PEI. The reaction with PEI leads to new polymers with phosphine groups (PEI-P) and phosphine oxide (PEI-PO) after oxidation by hydrogen peroxide. These polymers coordinate cations of transition metals, lanthanides and actinides. Full article

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Open AccessProceeding Paper

Convenient Gould–Jacobs Synthesis of 4-Quinolone Core Using Eaton’s Reagent

by Daniela S. Mansilla, Silvia E. Asís and Gisela C. Muscia

Chem. Proc. 2025, 18(1), 128; https://doi.org/10.3390/ecsoc-29-26900 - 13 Nov 2025

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Abstract

The Gould–Jacobs reaction for the synthesis of ethyl 4-quinolone-3-carboxylate derivatives is described. Thus, the condensation of 4-subtituted anilines and EMME to give the corresponding diethyl anilinomethylene malonate was carried out via neat MW irradiation or refluxing ethanol. These intermediates underwent Eaton’s reagent-catalyzed cyclisation [...] Read more.

The Gould–Jacobs reaction for the synthesis of ethyl 4-quinolone-3-carboxylate derivatives is described. Thus, the condensation of 4-subtituted anilines and EMME to give the corresponding diethyl anilinomethylene malonate was carried out via neat MW irradiation or refluxing ethanol. These intermediates underwent Eaton’s reagent-catalyzed cyclisation with good to excellent yields. For the first step, the MW reaction took only 7 min compared with the two hours required for conventional heating, yet the yields were comparable in almost all cases. A series of eight 4-quinolone derivatives was obtained with good yields under mild conditions and with short reaction times. Full article

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Open AccessProceeding Paper

Marine Macroalgae Extracts: Assessment of Their Potential Application in Health and Wellness

by Ana Marta Miranda, Catarina P. Reis and Rita Pacheco

Chem. Proc. 2025, 18(1), 129; https://doi.org/10.3390/ecsoc-29-26679 - 11 Nov 2025

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Abstract

Algae are sustainable sources of bioactive compounds widely used in health and wellness applications, though supporting evidence is limited. This study characterized and compared aqueous extracts and purified fractions from Fucus vesiculosus, Gracilaria sp., and Ulva sp. Total Phenolic Content (TPC) by [...] Read more.

Algae are sustainable sources of bioactive compounds widely used in health and wellness applications, though supporting evidence is limited. This study characterized and compared aqueous extracts and purified fractions from Fucus vesiculosus, Gracilaria sp., and Ulva sp. Total Phenolic Content (TPC) by the Folin–Ciocalteu method, antioxidant activity by the DPPH method, and the HPLC-DAD chromatographic profiles of extracts and fractions were compared. Fucus vesiculosus and Gracilaria sp. exhibited the highest TPC and antioxidant activity. Fractions without mucilage showed an enrichment in TPC and chromatographic profiles, particularly the polysaccharide-free extract of Gracilaria sp., highlighting its promising applications and the need for future studies. Full article

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Open AccessProceeding Paper

Approaches to the Synthesis of New Symmetrical Bridged Bis(6-hydroxypyrimidin-4(3H)-ones)

by Darya Mikhailovna Stepkina, Sofya Sergeevna Merkusheva, Denis Andreevich Kolesnik, Galina Vladimirovna Ksenofontova and Igor Pavlovich Yakovlev

Chem. Proc. 2025, 18(1), 130; https://doi.org/10.3390/ecsoc-29-26837 - 12 Nov 2025

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Abstract

Introduction. The synthesis of new symmetrical bridged bis(6-hydroxypyrimidin-4(3H)-ones) is of significant interest in modern chemistry and pharmaceuticals. Due to their unique structure, such systems have the potential to create new drugs with improved pharmacological properties. They are widely known for their [...] Read more.

Introduction. The synthesis of new symmetrical bridged bis(6-hydroxypyrimidin-4(3H)-ones) is of significant interest in modern chemistry and pharmaceuticals. Due to their unique structure, such systems have the potential to create new drugs with improved pharmacological properties. They are widely known for their antiviral, antitumor, and antibacterial properties, making them attractive candidates for the development of new therapeutic agents. This work considers two approaches to the synthesis of new bis(6-hydroxypyrimidin-4(3H)-ones) with aromatic and aliphatic linkers. Methods. Bis(6-hydroxypyrimidin-4(3H)-ones) (1a–c), substituted with an aromatic 1,4-phenylene bridge at the 2,2′ positions, were obtained by the reaction of N′¹,N′⁴-diphenylbenzene-1,4-dicarboximidamide with an excess of 2-substituted malonylchlorides. The 5,5′-substituted derivatives of bis(6-hydroxypyrimidin-4(3H)-one) with a trimethylene bridge (2a–c) were obtained through the interaction of N-phenylimidamides and tetraethyl propane-1,1,3,3-tetracarboxylate. The structure of the synthesized compounds was confirmed using ¹H and ¹³C NMR spectroscopy. Results and Conclusions. The yield of 2,2′-(1,4-phenylene)bis(6-hydroxy-5-substituted-3-phenylpyrimidin-4(3H)-ones) (1a–c) ranged from 34 to 71%. It was found that the substituent in the malonylchloride affects the yield of the products. Alkyl substituents facilitate the obtainment of target compounds with higher yields compared to the aromatic phenyl group. The yield of 5,5′-propane-1,3-diylbis(6-hydroxy-2-substituted-1-phenylpyrimidin-4(3H)-ones) (2a–c) ranged from 58 to 72%. It was discovered that the presence of aliphatic substituents in N-phenylimidamide leads to the obtainment of these compounds with higher yields compared to the use of N-phenylbenzocarboximidamide. Full article

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Open AccessProceeding Paper

Transforming Anionic Reverse Micelles: The Potential of Hydrophobic Natural Deep Eutectic Solvents—How the Mixture Between Camphor and Menthol Can Be an Excellent Choice for Reverse Micelle Preparation

by Alejandra González Herrera, Néstor Mariano Correa, Fernando Moyano and Ruben Dario Falcone

Chem. Proc. 2025, 18(1), 131; https://doi.org/10.3390/ecsoc-29-26920 - 13 Nov 2025

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Abstract

Reverse micelles (RMs) are versatile nanostructures traditionally formed in low-polarity organic solvents, but the need for greener alternatives has limited their broader applicability. Here, we demonstrate for the first time that a hydrophobic Natural Deep Eutectic Solvent (NADES), prepared from a simple 1:1 [...] Read more.

Reverse micelles (RMs) are versatile nanostructures traditionally formed in low-polarity organic solvents, but the need for greener alternatives has limited their broader applicability. Here, we demonstrate for the first time that a hydrophobic Natural Deep Eutectic Solvent (NADES), prepared from a simple 1:1 mixture of camphor and menthol (CM), can act as the continuous external phase for RM formation. Remarkably, CM dissolves the benchmark surfactant sodium dioctyl sulfosuccinate (AOT) at concentrations up to 0.5 M without co-surfactants and supports water solubilization up to W₀ = [H₂O]/[AOT] = 5, yielding thermodynamically stable systems. 1H and DOSY NMR analyses reveal clear structural rearrangements of the micellar interface, confirm the encapsulation of water in the polar core, and provide quantitative evidence of size modulation as a function of W₀. The resulting CM/AOT/water assemblies represent the first example of NADES-based reverse micelles, offering an easily prepared, sustainable, and biocompatible platform. This breakthrough opens new perspectives for the development of green self-assembled systems with promising applications in areas such as food technology, pharmaceuticals, and nanomedicine. Full article

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Open AccessProceeding Paper

Exploration of New Inhibitors as Anti-Alzheimer Agents Through Molecular Modeling

by Ferdaous Hasni, Ismail Daoud and Nadjib Melkemi

Chem. Proc. 2025, 18(1), 133; https://doi.org/10.3390/ecsoc-29-26898 - 13 Nov 2025

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Abstract

Alzheimer’s disease (AD) is a neurodegenerative disease that accounts for more than 80% of dementia cases worldwide. This a neurological disorder that encompasses various stages of development (mild, moderate, or severe cognitive impairment), including certain psychological and behavioral syndromes such as depression, psychosis, [...] Read more.

Alzheimer’s disease (AD) is a neurodegenerative disease that accounts for more than 80% of dementia cases worldwide. This a neurological disorder that encompasses various stages of development (mild, moderate, or severe cognitive impairment), including certain psychological and behavioral syndromes such as depression, psychosis, and aggression. The main drug classes currently used to treat AD are acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitors. Advancements in bioinformatics and chemometrics have positioned the in silico approach as a pivotal tool in identifying novel therapeutic compounds.Therefore, we conducted a study to evaluate the effects of various newly developed N-substituted 5-chloro-2(3H)-benzoxazolone derivatives on AchE. The aim of this research paper was to utilize in silico ADMET profiling to investigate the potential of natural analogs as inhibitors of AchE, using computational techniques such as swissadme. Analysis of selected ligands with the highest affinity for the target was performed to evaluate ADME properties. The calculation of ADME properties proved that these ligands follow the rules of Lipinski, Veber, and Egan and confirmed the docking results, indicating that they are probably the best inhibitors. Furthermore, they could be utilized to create novel pharmaceutical medicines with which to treat individuals with AD. Full article

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Open AccessProceeding Paper

Synthesis, Antioxidant Evaluation, and Docking Simulation of New Mannich-Type β-Amino Ketone

by Amira Ait Belkacem and Hichem Sadrik Kettouche

Chem. Proc. 2025, 18(1), 134; https://doi.org/10.3390/ecsoc-29-26703 - 11 Nov 2025

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Abstract

New β-amino ketone Mannich derivatives were synthesized in good yields. Molecular docking studies were conducted to evaluate their potential as inhibitors of acetylcholinesterase and tubulin, while their antioxidant activity was assessed using the DPPH (2,2-diphenyl-1-picrylhydrazyl) assay. ADMET study (pharmacokinetic properties) predictions further indicated [...] Read more.

New β-amino ketone Mannich derivatives were synthesized in good yields. Molecular docking studies were conducted to evaluate their potential as inhibitors of acetylcholinesterase and tubulin, while their antioxidant activity was assessed using the DPPH (2,2-diphenyl-1-picrylhydrazyl) assay. ADMET study (pharmacokinetic properties) predictions further indicated that these compounds can cross the blood–brain barrier and display high gastrointestinal absorption. Collectively, these findings highlight the derivatives as promising candidates for drug development, with favorable oral bioavailability and potential applications in the treatment of neurodegenerative diseases and cancer. Full article

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Open AccessProceeding Paper

In-Silico Evaluation of Some Newly Synthesized Quinoline Derivatives as Anti- Microbial Agents

by Neha Sahay and Nishtha Shalmali

Chem. Proc. 2025, 18(1), 135; https://doi.org/10.3390/ecsoc-29-26880 - 12 Nov 2025

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Abstract

Quinoline derivatives are recognized for their strong antimicrobial activity, particularly as lipase and reductase inhibitors, with drugs like Bosutinib and Lenvatinib based on this scaffold. This study aimed to design and synthesize novel quinoline-based compounds as potential multitarget enzyme inhibitors and assess their [...] Read more.

Quinoline derivatives are recognized for their strong antimicrobial activity, particularly as lipase and reductase inhibitors, with drugs like Bosutinib and Lenvatinib based on this scaffold. This study aimed to design and synthesize novel quinoline-based compounds as potential multitarget enzyme inhibitors and assess their in silico antimicrobial activity. The synthesis involved a three-step process: Pfitzinger reaction of substituted isatins and acetophenones to produce quinoline carboxylic acids, synthesis of benzotriazole-amines, and final coupling of intermediates using a base. Molecular docking against the E. coli MsbA protein (PDB ID: 6BPP) was performed for compounds 5a–5e, along with ADME and Lipinski’s Rule of Five analyses. All compounds passed initial screening, with compounds 5a and 5d showing favorable drug-like properties. Notably, 5a had the highest docking score (−8.7), followed by 5e (−8.3), indicating strong binding affinity. Full article

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