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Chemistry Proceedings

Chemistry Proceedings is an open access journal dedicated to publishing findings resulting from conferences, workshops, and similar events, in all areas of chemistry. The conference organizers and proceedings editors are responsible for managing the peer review process and selecting papers for conference proceedings.

Imprint Information Journal Flyer Open Access ISSN: 2673-4583

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Vol. 14

ECSOC 2023

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Vol. 13

Priochem 2023

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Vol. 12

ECSOC 2022

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Vol. 11

Stand Alone Papers 2022

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Vol. 10

IOCAG 2022

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Vol. 9

IOCC 2022

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Latest Articles

4 pages, 388 KiB

Open AccessProceeding Paper

New 1Z,5Z-Diene Compounds: Stereoselective Synthesis of Tetraenoic Macrodiolides

by Ilgiz Islamov and Ilgam Gaisin

Chem. Proc. 2024, 16(1), 33; https://doi.org/10.3390/ecsoc-28-20110 - 13 Dec 2024

Macrocyclic compounds, including macrolactones and macrodiolides, play a significant role in the development of supramolecular chemistry, materials science, the perfume industry, and pharmaceuticals. In previous studies conducted by our group over several years, previously undescribed macrocyclic compounds containing pharmacophoric 1Z,5Z- diene fragments in [...] Read more.

Macrocyclic compounds, including macrolactones and macrodiolides, play a significant role in the development of supramolecular chemistry, materials science, the perfume industry, and pharmaceuticals. In previous studies conducted by our group over several years, previously undescribed macrocyclic compounds containing pharmacophoric 1Z,5Z- diene fragments in their structure were synthesized for the first time, which showed high potential in studies on cytotoxicity, apoptosis-inducing activity, effects on the cell cycle, and mitochondria in tumor cell lines (Jurkat, K562, U937). As part of the continuing research on the development of methods for synthesizing new unsaturated macrodiolides and studying their antitumor properties, this work presents, for the first time, the stereoselective synthesis of macrocyclic compounds based on 1,14 -tetradeca-5Z,9Z-dienoic acid and α,ω-alka-nZ, (n + 4)Z-dienediols (1,12-dodeca-4Z,8Z-dienediol, 1,14-tetradeca-5Z,9Z-dienediol, 1,16-octadeca-6Z,10Z-dienediol) in good yields. The method for the synthesis of new macrodiolides is based on the previously well-proven reaction of direct intermolecular cyclocondensation of dienedioic acid with diene diols in the presence of 5 mol.% hafnium(IV) triflate. As a result of the experiments, it was shown that the reaction between 1,14-tetradeca-5Z,9Z-dienedioic acid and 1,16-octadeca-6Z,10Z-dienediol in toluene proceeded within 18 h with the highest yield of 76%, with the formation of previously undescribed tetraenoic macrodiolides containing two 1Z,5Z-diene fragments in their structure. Full article

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9 pages, 3640 KiB

Open AccessProceeding Paper

Theoretical Study of Intermolecular Interactions in Benzopyrans Substituted with Polyhaloalkyl Groups

by Lissette A. Haro-Saltos, Pablo M. Bonilla-Valladares and Christian D. Alcívar-León

Chem. Proc. 2024, 16(1), 32; https://doi.org/10.3390/ecsoc-28-20209 - 13 Dec 2024

A study of the solid-state intermolecular interactions of twenty-nine benzopyrans substituted with polyhaloalkyl groups was carried out by quantum chemical calculations using the Mercury and WinGX computer programs. Molecular structures were obtained from crystallographic information files (CIF) of the CCDC database. C-H—O, C-H—X, [...] Read more.

A study of the solid-state intermolecular interactions of twenty-nine benzopyrans substituted with polyhaloalkyl groups was carried out by quantum chemical calculations using the Mercury and WinGX computer programs. Molecular structures were obtained from crystallographic information files (CIF) of the CCDC database. C-H—O, C-H—X, C-X—O and C-X—X type contacts, characterized as unconventional hydrogen bonds, were identified and calculated. The criteria used for distances and angles were d(D—A) < R(D) + R(A) + 0.50 and d(H—A) < R(H) + R(A)—0.12°, where D-H—A > 100.0°. D is the donor atom, A is the acceptor atom, R is the Van der Waals radius and d is the interatomic distance. In addition, Etter’s notation was used to describe sets of hydrogen bonds in organic crystals, detailing the intermolecular contacts and periodic arrangements of the crystal packing. It was corroborated that certain positions of halogen atoms and their interactions play an important role in stabilizing the crystal lattice. Full article

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4 pages, 355 KiB

Open AccessProceeding Paper

Synthesis of New 1Z,5Z-Dienoic Macrodiolides with Benzenyl and Naphthyl Moieties

by Ilgam Gaisin and Ilgiz Islamov

Chem. Proc. 2024, 16(1), 30; https://doi.org/10.3390/ecsoc-28-20111 - 12 Dec 2024

Macrocycles represent an important class of compounds that are widespread in nature. Of particular interest to researchers are aromatic macrocyclic compounds, which, due to their rigid structure and unique physicochemical properties, can find application in many areas of science, industry and medicine. Previously, [...] Read more.

Macrocycles represent an important class of compounds that are widespread in nature. Of particular interest to researchers are aromatic macrocyclic compounds, which, due to their rigid structure and unique physicochemical properties, can find application in many areas of science, industry and medicine. Previously, we synthesized polyether aromatic macrodiolides, which showed intriguing antitumor properties. In the work, Peyrottes S. and co-authors showed that the introduction of biphenyl or naphthyl rings, as well as triple bonds, into the structure of the compounds they synthesized, not only helps to reduce the molecular flexibility of the molecule, but also increases the bioavailability after oral administration of the corresponding neutral prodrugs. Studies in mice have shown that the presence of two aromatic groups is well tolerated and has resulted in compounds with valuable properties in vitro and in vivo. Based on these results, in continuation of our research on the synthesis of biologically active macrodiolides, in the framework of this work, new aromatic macrocycles were synthesized, the structure of which, along with the 1Z,5Z-diene fragment, contains phenyl or naphthyl rings. The target polyester macrodiolides were obtained by Hf-catalyzed intermolecular cyclocondensation of 1,14-tetradeca-5Z,9Z-dienedioic acid with diols synthesized from dihydroxybenzenes and naphthalenediols. Full article

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7 pages, 1202 KiB

Open AccessProceeding Paper

Optimizing Germanium-Selective Functionalization on Patterned SiGe Substrates with Thiol-Based Molecules: The Critical Role of Oxygen-Free Conditions

by Alessia Arrigoni, Federico Turco, Benedetta Maria Squeo, Sonia Freddi, Monica Bollani, Tersilla Virgili, Andrea Chiappini, Laura Pasquardini and Mariacecilia Pasini

Chem. Proc. 2024, 16(1), 21; https://doi.org/10.3390/ecsoc-28-20193 - 9 Dec 2024

Germanium offers attractive optical properties despite being an indirect bandgap semiconductor, and new Ge-based devices are being optimized for sensing and photonics applications. In particular, considering the use of Ge as a sensor, improving its selectivity via organic grafting offers new alternatives that [...] Read more.

Germanium offers attractive optical properties despite being an indirect bandgap semiconductor, and new Ge-based devices are being optimized for sensing and photonics applications. In particular, considering the use of Ge as a sensor, improving its selectivity via organic grafting offers new alternatives that are still under investigation. In this work, we focus on the selective functionalization of germanium in SiGe-patterned alloys using a custom thiol-based luminescent molecule, namely 6-[2,7-bis[5-(5-hexyl-2-thienyl)-2-thienyl]-9-(6-sulfanylhexyl)fluoren-9-yl]hexane-1-thiol. The process selectively targets regions with Ge, while leaving Si-rich areas uncovered. Moreover, this study emphasizes the importance of an oxygen-free environment, as performing the functionalization in an inert atmosphere significantly improves surface coverage. Full article

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6 pages, 1114 KiB

Open AccessProceeding Paper

Synthesis of New O- and S-Containing Polyheteroatomic Systems Based on 3-Substituted Pyran-2-Ones with Lawesson’s Reagent

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

Chem. Proc. 2024, 16(1), 18; https://doi.org/10.3390/ecsoc-28-20106 - 9 Dec 2024

In recent years, Lawesson’s reagent has been explored for the synthesis of both open-chain P,S-containing derivatives and P,S-heterocyclic systems, with potential biological activity. The character of the interaction between arylmethylene-2H-pyran-2-ones and Lawesson’s reagent depends on the structure and position of the substituent in [...] Read more.

In recent years, Lawesson’s reagent has been explored for the synthesis of both open-chain P,S-containing derivatives and P,S-heterocyclic systems, with potential biological activity. The character of the interaction between arylmethylene-2H-pyran-2-ones and Lawesson’s reagent depends on the structure and position of the substituent in the aromatic ring of the substrate and on the polarity of the reaction medium. Three main pathways were shown to be realized for this group of compounds. In the absence of a substituent in the ring, the reaction proceeds as a classical thionation followed by S-heterocyclization. In the presence of the electron-withdrawing group, the enol form of the substrate is stabilized, which promotes the formation of a new pyran ring or a phosphorus-sulfur-organic compound. Full article

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5 pages, 322 KiB

Open AccessProceeding Paper

Catalytic Cyclocodimerization of Silicon-Containing 1,2-Dienes with 1,3,5-Cycloheptatriene in the Synthesis of Biologically Active Bicyclo[4.2.1]Nona-2,4-Dienes

by Gulnara N. Kadikova

Chem. Proc. 2024, 16(1), 12; https://doi.org/10.3390/ecsoc-28-20107 - 4 Dec 2024

The [6+2] cycloaddition of (2-butyl-2,3-butadienyl)(trimethyl)silane and 2,3-butadienyl(trimethyl)silane to 1,3,5-cycloheptatriene was studied using titanium- and cobalt-containing multicomponent catalytic systems: R₂TiCl₂-R’_nAlCl_3-n (R = acac, PrⁱO, Bu^tO, Cl; R’ = Et, Buⁱ, [...] Read more.

The [6+2] cycloaddition of (2-butyl-2,3-butadienyl)(trimethyl)silane and 2,3-butadienyl(trimethyl)silane to 1,3,5-cycloheptatriene was studied using titanium- and cobalt-containing multicomponent catalytic systems: R₂TiCl₂-R’_nAlCl_3-n (R = acac, PrⁱO, Bu^tO, Cl; R’ = Et, Buⁱ, n = 2, 3) and CoX₂(Y)/Z/ZnI₂ (X = acac, Br, I, Cl, OAc; Y = dppe, dppm, dppp, dppb, Ph₃P, P(OPrⁱ)₃, P(OPh)₃; Z = Zn, Mg, In, Bu₄NBH₄). The work investigated the influence of the nature of the central atom of the catalyst, the ligand environment of the catalyst, the nature of the organoaluminum cocatalyst, the reducing agent, the effect of temperature, as well as the nature of the solvent on the yield and stereoselectivity of the formation of cycloadducts. Catalytic cyclocodimerization occurs with the formation of silicon-containing bicyclo[4.2.1]nona-2,4-dienes, which are of interest as promising precursor compounds in the synthesis of new drugs. It is known that many bridged carbo- and heterocarbocyclic compounds containing silicon atoms in the structure have diverse biological activities and are valuable drugs. Based on this, the work for the first time carried out a comprehensive study of the antitumor activity of synthesized silicon-containing bicyclo[4.2.1]nona-2,4-dienes in vitro using various tumor cell lines (U937, K562, Jurkat, HL60) and normal fibroblasts. Full article

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9 pages, 1219 KiB

Open AccessProceeding Paper

Patent Landscape and Applications of Organic Menthol Crystals: An In-Depth Analysis of Emerging Trends and Industrial Applications

by Reda El Boukhari and Ahmed Fatimi

Chem. Proc. 2024, 15(1), 2; https://doi.org/10.3390/chemproc2024015002 - 28 Nov 2024

Menthol, a cyclic monoterpene alcohol commonly derived from mint essential oils, is widely utilized across the pharmaceutical, cosmetic, and personal care industries due to its cooling, analgesic, and aromatic properties. This study presents a comprehensive patent landscape analysis of organic menthol crystals and [...] Read more.

Menthol, a cyclic monoterpene alcohol commonly derived from mint essential oils, is widely utilized across the pharmaceutical, cosmetic, and personal care industries due to its cooling, analgesic, and aromatic properties. This study presents a comprehensive patent landscape analysis of organic menthol crystals and their derivatives, with a focus on identifying current trends and emerging applications. Patent data were retrieved from The Lens and Google Patents, and 23,515 relevant patents were analyzed using international patent classification codes. The results revealed significant applications in pharmaceuticals, personal care, and drug delivery systems, with notable innovations in controlled-release formulations, cancer treatments, and pain relief products. Emerging trends include the combination of menthol with other natural compounds, advances in microencapsulation for controlled drug delivery, and its use as flavor enhancement in the tobacco industry. The United States leads in menthol-related patents, followed by China and the European Union. This analysis provides valuable insights into the future of menthol applications, suggesting that its role in therapeutic and cosmetic industries will continue to grow, driven by technological advancements and regulatory factors. Full article

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6 pages, 668 KiB

Open AccessProceeding Paper

Temperature Cycle-Induced Deracemization of Cl-TAK Using Amberlyst A26: A Heterogeneous Catalyst Approach for Efficient and Reusable Racemization

by Jin Maeda, Pascal Cardinael, Gerard Coquerel and Adrian Flood

Chem. Proc. 2024, 15(1), 4; https://doi.org/10.3390/chemproc2024015004 - 26 Nov 2024

This study investigates the feasibility of employing Amberlyst A26 as a racemizing agent for the temperature cycle-induced deracemization (TCID) of the model compound Cl-TAK (1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl) pentan-3-one). We assessed Amberlyst A26 for its potential as a reusable heterogeneous catalyst, compatible with various solvents and [...] Read more.

This study investigates the feasibility of employing Amberlyst A26 as a racemizing agent for the temperature cycle-induced deracemization (TCID) of the model compound Cl-TAK (1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl) pentan-3-one). We assessed Amberlyst A26 for its potential as a reusable heterogeneous catalyst, compatible with various solvents and easily separable from the solution. Racemization rates at 20 °C and 25 °C confirmed its suitability, with experiments showing that Cl-TAK undergoes racemization only in the presence of the catalyst. TCID experiments with Amberlyst A26 yielded successful deracemization, achieving an 88% enantiomeric excess from an initial 30%. These findings highlight Amberlyst A26’s viability for industrial-scale TCID applications, emphasizing reusability and cost efficiency. Full article

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47 pages, 475 KiB

Open AccessConference Report

Abstract of the 4th International Online Conference on Crystals

by Alessandra Toncelli

Chem. Proc. 2024, 15(1), 1; https://doi.org/10.3390/chemproc2024015001 - 26 Nov 2024

The 4th International Online Conference on Crystals (IOCC 2024), Part of the International Electronic Conference on Crystals series, was held online from 18 to 20 September 2024. This is a new and improved initiative based on the experience from the first, second, and [...] Read more.

The 4th International Online Conference on Crystals (IOCC 2024), Part of the International Electronic Conference on Crystals series, was held online from 18 to 20 September 2024. This is a new and improved initiative based on the experience from the first, second, and third International Electronic Conference on Crystals. The fourth conference was organized around seven topics and related themes: Liquid Crystals, Crystal Engineering, Inorganic Crystalline Materials, Organic Crystalline Materials, Hybrid and Composite Crystalline Materials, Materials for Energy Applications, and Crystalline Metals and Alloys. The scope of this online conference is to bring together well-known worldwide experts who are currently working on Crystals to provide an online forum for presenting and discussing new results. The present report will start by providing an overview of the keynote speeches and the main axes around which the communication sessions revolve before moving on to more detailed abstracts, presenting each of the topics presented during the IOCC 2024 conference. Full article

9 pages, 5849 KiB

Open AccessProceeding Paper

Interfacial Action of Co-Doped MoS₂ Nanosheets on Directional Piezoelectric Catalytic Generation of Reactive Oxygen Species

by Win Thi Yein, Dong-Su Kim and Qun Wang

Chem. Proc. 2024, 15(1), 3; https://doi.org/10.3390/chemproc2024015003 - 18 Nov 2024

Molybdenum disulfide (MoS₂) with single- and odd-numbered layers is a novel piezocatalyst, and its piezocatalytic molecular oxygen activation is considered a promising and low-cost strategy for environmental remediation. In this study, the odd-numbered layers of Co-doped MoS₂ ultrathin nanosheets were [...] Read more.

Molybdenum disulfide (MoS₂) with single- and odd-numbered layers is a novel piezocatalyst, and its piezocatalytic molecular oxygen activation is considered a promising and low-cost strategy for environmental remediation. In this study, the odd-numbered layers of Co-doped MoS₂ ultrathin nanosheets were successfully fabricated, which decomposed tetracycline by 99.8% in 15 min through shaking vibration. Moreover, to verify the enhanced piezoelectric catalytic activity of MoS₂ via the doping effect, molecular oxygen activation properties were predicted through DFT calculation and monitored by generated reactive oxygen species (ROS) evolution. In addition, the primary reactive species responsible for the degradation of tetracycline pollutants were also investigated in detail. Full article

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6 pages, 2404 KiB

Open AccessProceeding Paper

Microwave-Assisted Green Synthesis of Binary/Ternary Zn_xCo_1−xFe₂O₄ (x = 0, 0.5, 1) Nanoparticles

by Sanaz Chamani and Masoumeh Khatamian

Chem. Proc. 2024, 16(1), 29; https://doi.org/10.3390/ecsoc-28-20248 - 15 Nov 2024

In this study, magnetic binary/ternary Zn_xCo_1−xFe₂O₄ (x = 0, 0.5, 1) nanoparticles were synthesized using a straightforward one-step microwave technique. To produce the Zn_xCo_1−xFe₂O₄ nanoparticles, iron [...] Read more.

In this study, magnetic binary/ternary Zn_xCo_1−xFe₂O₄ (x = 0, 0.5, 1) nanoparticles were synthesized using a straightforward one-step microwave technique. To produce the Zn_xCo_1−xFe₂O₄ nanoparticles, iron (III) nitrate nonahydrate, zinc nitrate hexahydrate, and cobalt nitrate hexahydrate were used as metal sources, with urea used as the fuel and ammonium nitrate as the oxidizer. These materials were combined in an alumina crucible covered by a CuO jacket to absorb microwave energy and facilitate calcination. The thermal treatment involved placing the alumina crucible in a domestic microwave oven at 450 W for 30 min. The key strengths of this experimental strategy include its simplicity, cost-effectiveness, and rapidity, aligning with green chemistry principles. The synthesized nanoparticles were characterized using X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, a vibrating sample magnetometer (VSM), and Brunauer–Emmett–Teller (BET) analysis. XRD analysis confirmed the presence of the pure ferrite nanocrystalline phase. Scanning electron microscopy (SEM), employed with energy-dispersive X-ray spectroscopy (EDS), was used to study the surface morphology and analyze the elemental composition. The SEM analysis revealed that the synthesized magnetic nanoparticles had particle sizes ranging from 30 to 50 nm. Furthermore, we explored the potential use of these magnetic nanoparticles as photocatalysts for degrading organic pollutants such as methylene blue in aqueous solutions. Full article

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8 pages, 1588 KiB

Open AccessProceeding Paper

Integrated Computational Approach to Rational Drug Design Targeting SIK2/3: From Theory to Practice

by Eid Youssef Eid Rashed and Alisa Gorislav

Chem. Proc. 2024, 16(1), 3; https://doi.org/10.3390/ecsoc-28-20241 - 15 Nov 2024

This study presents a comprehensive approach to designing and optimizing small molecule inhibitors targeting Salt-Inducible Kinases 2 and 3 (SIK2 and SIK3), crucial regulators of cellular signaling pathways implicated in various diseases, including cancer, inflammation, and metabolic disorders. By integrating advanced computational methods [...] Read more.

This study presents a comprehensive approach to designing and optimizing small molecule inhibitors targeting Salt-Inducible Kinases 2 and 3 (SIK2 and SIK3), crucial regulators of cellular signaling pathways implicated in various diseases, including cancer, inflammation, and metabolic disorders. By integrating advanced computational methods and expert-driven chemical synthesis, we generated a diverse library of potential inhibitors and meticulously evaluated their pharmacological properties and binding affinities to SIK2. Through a rigorous analysis of generated data and molecular docking simulations, we successfully identified lead compounds with promising therapeutic potential. Subsequently, employing iterative chemical modifications guided by human expertise, we further optimized these leads, enhancing their efficacy and specificity. Additionally, employing molecular dynamics simulations provided valuable mechanistic insights into the dynamic behavior of optimized compounds within the complex biological environment, elucidating their potential as effective inhibitors of SIK2 activity. Our findings underscore the efficacy and significance of an integrated computational and experimental approach in the development of novel therapeutics targeting SIK2 and SIK3. By bridging computational predictions with experimental validation, this approach not only accelerates the drug discovery process but also increases the likelihood of identifying clinically relevant compounds. Furthermore, the insights gained from this study lay a solid foundation for future preclinical and clinical investigations, paving the way for the development of effective treatments for diseases associated with dysregulated SIK2 and SIK3 signaling pathways. Full article

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6 pages, 1209 KiB

Open AccessProceeding Paper

One-Pot Synthesis of Imidazo[1,2-a]pyridines via Groebke–Blackburn–Bienaymé Reaction and CuAAC Assisted by MW

by Manuel A. Rentería-Gómez, David Calderón-Rangel, Fidel Rodríguez-López, Alejandro Corona-Díaz and Rocío Gámez-Montaño

Chem. Proc. 2024, 16(1), 28; https://doi.org/10.3390/ecsoc-28-20190 - 14 Nov 2024

Bis-heterocyclic compounds containing imidazo[1,2-a]pyridines (IMPs) are privileged heterocyclic drug scaffolds due to their potential applications. The Groebke–Blackburn–Bienaymé reaction (GBBR) is a greener alternative to synthesizing IMPs. On the other hand, 1,2,3-triazole scaffolds are biososteres of the trans amide, and their incorporation [...] Read more.

Bis-heterocyclic compounds containing imidazo[1,2-a]pyridines (IMPs) are privileged heterocyclic drug scaffolds due to their potential applications. The Groebke–Blackburn–Bienaymé reaction (GBBR) is a greener alternative to synthesizing IMPs. On the other hand, 1,2,3-triazole scaffolds are biososteres of the trans amide, and their incorporation in bioactive molecules provides advantages such as resistance to cleavage mediated by proteases and improved stability. In this context, the CuAAC reaction is the most efficient approach to synthesizing 1,4-disustituted-1,2,3-triazoles. Herein, we describe a novel one-pot synthesis of IMPs by the GBBR-CuAAC strategy assisted by microwave irradiation. Full article

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4 pages, 1316 KiB

Open AccessProceeding Paper

DFT Studies on Physicochemical Properties and Spectral Data of 2-Thiophene Carboxylic Acid Thiourea Derivatives

by Andreea Neacsu, Carmellina Badiceanu, Cristina Stoicescu and Viorel Chihaia

Chem. Proc. 2024, 16(1), 27; https://doi.org/10.3390/ecsoc-28-20214 - 14 Nov 2024

This study focused on examining five synthesized 2-thiophene carboxylic acid thiourea derivatives that have significant pharmaceutical applications. These compounds exhibit antibacterial properties against both bacterial and fungal strains. In this study, density functional theory (DFT) calculations were performed, and the electronic properties of [...] Read more.

This study focused on examining five synthesized 2-thiophene carboxylic acid thiourea derivatives that have significant pharmaceutical applications. These compounds exhibit antibacterial properties against both bacterial and fungal strains. In this study, density functional theory (DFT) calculations were performed, and the electronic properties of the investigated compounds, such as ionization potential, electron affinity, and electronic excitation energies, were calculated and compared to determine the beneficial features of these potential future medications. A vibrational analysis of the considered structures was performed, and the experimental FT-IR ATR spectra of the solid powders are presented. Full article

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6 pages, 1147 KiB

Open AccessProceeding Paper

Hydro-Lipophilic Properties of Chlorinated and Brominated 1-Hydroxynaphthalene-2-Carboxanilides

by Lucia Vrablova, Tomas Gonec and Josef Jampilek

Chem. Proc. 2024, 16(1), 26; https://doi.org/10.3390/ecsoc-28-20151 - 14 Nov 2024

1-Hydroxy-N-phenylnaphthalene-2-carboxamide and a series of seventeen other carboxanilides in the anilide part of dichlorinated, trichlorinated, dibrominated, tribrominated, and chlorinated/brominated variants have recently been reported as biologically active compounds mainly with antibacterial, antimycobacterial, and anticancer effects. Since lipophilicity is one of the [...] Read more.

1-Hydroxy-N-phenylnaphthalene-2-carboxamide and a series of seventeen other carboxanilides in the anilide part of dichlorinated, trichlorinated, dibrominated, tribrominated, and chlorinated/brominated variants have recently been reported as biologically active compounds mainly with antibacterial, antimycobacterial, and anticancer effects. Since lipophilicity is one of the factors influencing the bioavailability (absorption, distribution, metabolism, and elimination), activity, and even toxicity of bioactive compounds, all the derivatives were investigated for their lipophilic and hydrophilic properties. All eighteen compounds were analyzed by reversed-phase high-performance liquid chromatography (RP-HPLC). The procedure was performed under isocratic conditions with methanol as the organic modifier in the mobile phase using an end-capped non-polar C18 stationary reversed-phase column. The lipophilicity values are expressed as the logarithm of the capacity factor k (for the mobile phase water/methanol) and the distribution coefficients D at pH values of 6.5 and 7.4 (for the mobile phase buffer/methanol), as well as the calculated values of log P/Clog P by various methods. 1-Hydroxy-N-(3,4,5-trichlorophenyl)naphtha- lene-2-carboxamide and N-(4-bromo-3-chlorophenyl)-1-hydroxynaphthalene-2-carboxamide are the most lipophilic compounds of the whole series; on the other hand, surprisingly, unsubstituted 1-hydroxy-N-phenylnaphthalene-2-carboxamide is not the least lipophilic derivative. The mutual correlations between the experimental and predicted lipophilicity values are low; in addition, there are large deviations in the cross-correlations between log k and log D, which are due to the presence of a free ionizable phenolic group in the molecule. Full article

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7 pages, 686 KiB

Open AccessProceeding Paper

Artificial Intelligence for Alzheimer’s Disease Detection: Enhancing Biomarker Analysis and Diagnostic Precision

by Richa Gupta and Zoya Iftekhar

Chem. Proc. 2024, 16(1), 25; https://doi.org/10.3390/ecsoc-28-20206 - 14 Nov 2024

Alzheimer’s disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline and memory impairment. Early and accurate detection of AD is crucial for timely intervention and effective treatment. Biomarkers such as amyloid-beta and tau proteins, genetic markers like the APOE genotype, and [...] Read more.

Alzheimer’s disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline and memory impairment. Early and accurate detection of AD is crucial for timely intervention and effective treatment. Biomarkers such as amyloid-beta and tau proteins, genetic markers like the APOE genotype, and neuroimaging findings are essential for AD diagnosis and prognosis, but their complex interactions require advanced analytical tools. AI has emerged as a transformative tool in healthcare, offering advanced computational techniques to analyze complex biomarker data with enhanced precision. This review paper explores the advancements in diagnosing Alzheimer’s disease (AD) using artificial intelligence (AI) techniques. In the paper, we discuss the importance of diagnosing AD accurately and the potential benefits of using AI techniques for the early and accurate detection of AD. We emphasize the significance of AI in optimizing biomarker analysis for AD detection, discussing the challenges in their implementation and future implications. AI technologies can transform AD detection by significantly improving diagnostic imaging techniques, identifying key biomarkers, and standardizing the analysis of complex neuroimaging data. In this paper, we also highlight the critical role of AI in addressing challenges associated with integrating new technologies into clinical practice and providing effective solutions for consistent and reliable AD detection techniques. Full article

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6 pages, 1105 KiB

Open AccessProceeding Paper

1,3-Dipolar Cycloaddition Reactions of 2-Arylmethylidentiazolo[3,2-a]pyrimidines with Azomethinylides: Studying the Supramolecular Organization of Products in the Crystalline Phase

by Anna Nefedova, Darya Tretyakova, Dilyara Mingazhetdinova, Artem Agarkov, Alexander Ovsyannikov, Igor Litvinov, Svetlana Solovieva and Igor Antipin

Chem. Proc. 2024, 16(1), 24; https://doi.org/10.3390/ecsoc-28-20098 - 14 Nov 2024

The [3+2]-cycloaddition of azomethinylides formed in situ to dipolarophiles is a promising approach for the synthesis of dispyroderivatives of oxindole and acenaphthenedione. In the course of our studies, it was shown that the cycloaddition of azomethinylides occurs specifically through the exocyclic double C=C [...] Read more.

The [3+2]-cycloaddition of azomethinylides formed in situ to dipolarophiles is a promising approach for the synthesis of dispyroderivatives of oxindole and acenaphthenedione. In the course of our studies, it was shown that the cycloaddition of azomethinylides occurs specifically through the exocyclic double C=C bond resulting in the formation of a new pyrrolidine cycle as part of the molecule and, consequently, a dispyroheterocycle. This work is devoted to the synthesis and structural analysis of dispyrothiazolo[3,2-a]pyrimidine in the crystalline phase. Full article

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5 pages, 2232 KiB

Open AccessProceeding Paper

Synthesis and Spectral Properties of a New Spirophotochromic Molecule

by Artur Khuzin and Liliya Khuzina

Chem. Proc. 2024, 16(1), 23; https://doi.org/10.3390/ecsoc-28-20103 - 14 Nov 2024

Due to their ability to reversibly isomerize under the influence of external stimuli, spiropyrans represent the most interesting class of organic photochromic molecules. The photochromic properties of the isomeric forms of spiropyrans differ significantly from each other, which makes it possible to use [...] Read more.

Due to their ability to reversibly isomerize under the influence of external stimuli, spiropyrans represent the most interesting class of organic photochromic molecules. The photochromic properties of the isomeric forms of spiropyrans differ significantly from each other, which makes it possible to use these photochromes as sensors, optoelectronic and holographic devices, memory elements, etc. Also, an undoubted advantage of spiropyrans compared to other classes of organic photochromes is the relative ease of their preparation and chemical transformation. At the same time, modification of the structure of spiropyrans by introducing various functional groups opens up great synthetic possibilities for obtaining new photochromic molecules with various spectral-kinetic characteristics. In the development of research aimed at expanding the boundaries of the use of spirophotochromic compounds, in order to obtain new light-controlled materials with different characteristics, as well as to study the influence of functional groups in the spirophotochromic molecule on the spectral and photochromic properties, we have synthesized a new spiropyran. In this work, we synthesized a new salt of photochromic spiropyran containing various functional groups (–CHO, –NO₂, –OCH₃, –(CH₂)₅N(CH₃)₂*HBr), capable of reversibly responding to external influences. Photoinduced transformations and the spectral and kinetic characteristics of the synthesized compound were studied. Full article

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6 pages, 1035 KiB

Open AccessProceeding Paper

Structural Analogues of Thyronamines: Some Aspects of the Structure and Bioactivity of 4-[4-(2-Aminoetoxy)benzyl]aniline

by Alexander B. Eresko, Elena V. Raksha, Dmitry A. Filimonov, Nadezhda N. Trubnikova, Irina A. Kisilenko and Dorota M. Chudoba

Chem. Proc. 2024, 16(1), 22; https://doi.org/10.3390/ecsoc-28-20165 - 14 Nov 2024

Molecular modelling of the structure and evaluation of the chemical shifts of ¹H and ¹³C nuclei were performed for the 4-[4-(2-aminoethoxy)benzyl]aniline, which is a structural analogue of thyronamines. The intramolecular dynamics of the key structural fragments of 4-[4-(2-aminoethoxy)benzyl]aniline were studied by [...] Read more.

Molecular modelling of the structure and evaluation of the chemical shifts of ¹H and ¹³C nuclei were performed for the 4-[4-(2-aminoethoxy)benzyl]aniline, which is a structural analogue of thyronamines. The intramolecular dynamics of the key structural fragments of 4-[4-(2-aminoethoxy)benzyl]aniline were studied by the PM6-DH2 method as well as at the B3LYP/6-31G(d,p) level of theory. Nonspecific solvation with dimethyl sulfoxide was taken into account within the polarized continuum model. Specific solvation by one and two DMSO molecules was considered within supermolecule approximation. Chemical shifts of the ¹H and ¹³C nuclei were estimated for the most stable conformer of 4-[4-(2-aminoethoxy)benzyl]aniline as well as for its solvates with DMSO. Calculated chemical shifts of the ¹H and ¹³C nuclei are in good agreement with the experimental ones obtained for 4-[4-(2-aminoethoxy)benzyl]aniline in DMSO-d₆ solution. Some aspects of the bioactivity of 4-[4-(2-aminoethoxy)benzyl]aniline are discussed. Full article

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5 pages, 1291 KiB

Open AccessProceeding Paper

Investigating the Molecular Interactions of Thymol and Menthol as Green Solvents Using Density Functional Theory Methods

by Mehdi Hammar, Nasséra Benbrahim and Amina Negadi

Chem. Proc. 2024, 16(1), 20; https://doi.org/10.3390/ecsoc-28-20213 - 14 Nov 2024

This research focuses on the study of molecular interactions between two systems known as natural green solvents, thymol and menthol. Their reputation is based on their broad applications in disinfection and consumer products. This analysis concerns the behaviors of these two molecules in [...] Read more.

This research focuses on the study of molecular interactions between two systems known as natural green solvents, thymol and menthol. Their reputation is based on their broad applications in disinfection and consumer products. This analysis concerns the behaviors of these two molecules in the form of dimers. Density Functional Theory (DFT) methods are used in this context. The results show significant interactions between molecules and can help to understand the behavior of one in the presence of the other. Full article

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