Molecules

15 pages, 6417 KB

Open AccessArticle

Rovibrational Analysis of the ν₁, ν₄, ν₁ + ν₄ and ν₁ − ν₄ Bands of ¹³CF₄

by Ons Ben Fathallah, Romain Terrier, Laurent Manceron, Cyril Richard and Vincent Boudon

Molecules 2025, 30(21), 4267; https://doi.org/10.3390/molecules30214267 (registering DOI) - 1 Nov 2025

We present a high-resolution infrared spectroscopic study of four vibrational bands of the ¹³CF₄ isotopologue: the symmetric stretching fundamental

ν_{1}

, the triply degenerate bending mode

ν_{4}

, the combination band

ν_{1} + ν_{4}

, and the [...] Read more.

We present a high-resolution infrared spectroscopic study of four vibrational bands of the ¹³CF₄ isotopologue: the symmetric stretching fundamental

ν_{1}

, the triply degenerate bending mode

ν_{4}

, the combination band

ν_{1} + ν_{4}

, and the hot band

ν_{1} - ν_{4}

. A global analysis was performed using a tensorial formalism adapted to the

T_{d}

symmetry group, allowing for consistent modelling of rotational structures. Reduced energy levels were extracted and fitted simultaneously for the four levels, yielding precise spectroscopic constants. The derived parameters enhance the spectroscopic characterization of ¹³CF₄, a species of interest for isotopic studies and environmental monitoring. A total of 8992 transitions were assigned in the investigated spectral regions. The quality of fit is confirmed by a root mean square (RMS) deviation of about 0.0022 cm⁻¹, highlighting the accuracy of the effective Hamiltonian model. These results provide a robust framework for future line list development and integration into spectroscopic databases such as TFMeCaSDa, HITRAN and GEISA. Full article

(This article belongs to the Section Physical Chemistry)

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21 pages, 873 KB

Open AccessReview

Marine Fungal Metabolites: A Promising Source for Antibiofilm Compounds

by Fadiah Ammar Almutairi and Ru Angelie Edrada-Ebel

Molecules 2025, 30(21), 4266; https://doi.org/10.3390/molecules30214266 (registering DOI) - 31 Oct 2025

Abstract

There is an urgent need for new alternative compounds with distinct modes of action due to the global rise in antibiotic resistance and the associated risks to public health. It is currently established that between 40 and 80% of bacterial biofilms cause antibiotic [...] Read more.

There is an urgent need for new alternative compounds with distinct modes of action due to the global rise in antibiotic resistance and the associated risks to public health. It is currently established that between 40 and 80% of bacterial biofilms cause antibiotic resistance. Furthermore, biofilm-forming bacteria are 1000 times more resistant to antibiotics than in their planktonic stages. Recently, the number of papers published on antibiofilm compounds from marine fungi has increased but relatively very slowly. Meanwhile, it has been proven that endophytic fungi can produce undiscovered compounds against bacterial biofilm. However, as shown in this review, there is still not enough attention given to highlight the relevance of intensifying studies amongst marine-derived fungi. Heren, we summarize the biologically active compounds isolated from marine-derived fungi and some marine fungal extracts tested against bacterial biofilms published from 2015 to 2024. Moreover, we disclose evidence on the scarcity of research on antibiofilm compounds from algal endophytic fungi. In addition, the primary approaches used in the hunt for bioactive secondary metabolites are covered. Included here are a few recent strategies described in the literature to optimize the production of antibiofilm-active fungal metabolites by employing such techniques involving media optimization, use of chemical elicitors, co-culture, and metabolic engineering. Full article

(This article belongs to the Special Issue Microbial Natural Products: A Promising Source for Medical Application (2nd Edition))

15 pages, 2660 KB

Open AccessArticle

The Role of the NO/cGMP Pathway and SKCa and IKCa Channels in the Vasodilatory Effect of Apigenin 7-Glucoside

by Maria Luiza Fidelis da Silva, Erdi Can Aytar and Arquimedes Gasparotto Junior

Molecules 2025, 30(21), 4265; https://doi.org/10.3390/molecules30214265 (registering DOI) - 31 Oct 2025

Abstract

This study aimed to elucidate the vasorelaxant mechanism of action for apigenin 7-glucoside (A7G) by integrating computational and ex vivo pharmacological approaches. Molecular docking simulations were conducted to predict the binding affinities and interactions of A7G with key vascular proteins, specifically human endothelial [...] Read more.

This study aimed to elucidate the vasorelaxant mechanism of action for apigenin 7-glucoside (A7G) by integrating computational and ex vivo pharmacological approaches. Molecular docking simulations were conducted to predict the binding affinities and interactions of A7G with key vascular proteins, specifically human endothelial nitric oxide synthase (eNOS-PDB ID: 1M9M), and human intermediate (IKCa-PDB ID: 9ED1) and small-conductance (SKCa-PDB ID: 6CNN) Ca2+-activated K+ channels. The vasodilatory properties of A7G were subsequently evaluated in isolated mesenteric vascular beds (MVBs) from normotensive Wistar Kyoto (WKY) and spontaneously hypertensive rats (SHR). The in silico analysis indicated that A7G possesses favorable binding affinities for the 1M9M, 9ED1, and 6CNN protein targets. Pharmacological assessments demonstrated that A7G induced a dose- and endothelium-dependent reduction in perfusion pressure in MVBs from WKY and SHR rats. The vasodilatory response to A7G was completely abrogated by perfusion with a high-potassium solution or a non-selective K+ channelblocker. Furthermore, co-administration of apamin and TRAM-34, selective inhibitors of SKCa and IKCa, respectively, also abolished the vasorelaxant effects of A7G. Collectively, these findings suggest that the vascular effects of A7G in both WKY and SHR rats involve an endothelium-dependent mechanism, likely initiated by the activation of the NO/cGMP pathway, which culminates in the opening of IKCa and SKCa channels. Full article

(This article belongs to the Special Issue In Silico Methods Applied in Drug and Pesticide Discovery, 3rd Edition)

22 pages, 3831 KB

Open AccessArticle

Exploring the Antidiabetic Properties of Polyalthia longifolia Leaf and Stem Extracts: In Vitro α-Glucosidase and Glycation Inhibition

by Guglielmina Froldi, Marguerite Kamdem Simo, Laura Tomasi, Giulia Tadiotto, Francine Medjiofack Djeujo, Xavier Gabriel Fopokam, Emmanuel Souana, Modeste Lambert Sameza, Pierre Michel Jazet and Fabrice Fekam Boyom

Molecules 2025, 30(21), 4264; https://doi.org/10.3390/molecules30214264 (registering DOI) - 31 Oct 2025

Abstract

Polyalthia longifolia, a member of the Annonaceae family, is traditionally used for its medicinal properties, including as an antidiabetic remedy, primarily in Asia and sub-Saharan Africa. This study investigated the potential of six P. longifolia extracts in counteracting hyperglycemia and diabetes-related complications. [...] Read more.

Polyalthia longifolia, a member of the Annonaceae family, is traditionally used for its medicinal properties, including as an antidiabetic remedy, primarily in Asia and sub-Saharan Africa. This study investigated the potential of six P. longifolia extracts in counteracting hyperglycemia and diabetes-related complications. Aqueous, ethanol, and methanol extracts from leaves and stems were evaluated for their antihyperglycemic, antiglycation, and antiradical properties using α-glucosidase, BSA, and ORAC assays, respectively. Phytochemical characterization was conducted using TPC and TFC assays, and HPLC analysis identified specific bioactive compounds, including various phenolic compounds (gallic acid, (+)-catechin, epicatechin, caffeic acid, ellagic acid and rosmarinic acid) and flavonoids (luteolin, kaempferol and baicalein). The MTT assay on the human cell line HT-29 assessed the activity of extracts on cell viability, showing slight cytotoxicity. Results demonstrated significant antidiabetic activity of the ethanol and methanol extracts from P. longifolia leaves. This study provides new insights into the potential use of P. longifolia in diabetes mellitus and supports the valorization of traditional medicinal plants. Full article

(This article belongs to the Special Issue Bioactivity of Natural Compounds: From Plants to Humans, 2nd Edition)

44 pages, 999 KB

Open AccessReview

Miniaturised Extraction Techniques in Personalised Medicine: Analytical Opportunities and Translational Perspectives

by Luana M. Rosendo, Tiago Rosado, Mário Barroso and Eugenia Gallardo

Molecules 2025, 30(21), 4263; https://doi.org/10.3390/molecules30214263 (registering DOI) - 31 Oct 2025

Abstract

Miniaturised sampling and extraction are redefining therapeutic drug monitoring (TDM) by enabling low-volume sampling, simplifying collection, and improving patient acceptability, while also promoting decentralised workflows and more sustainable laboratory practices. This review critically appraises the current landscape, with emphasis on analytical performance, matrix [...] Read more.

Miniaturised sampling and extraction are redefining therapeutic drug monitoring (TDM) by enabling low-volume sampling, simplifying collection, and improving patient acceptability, while also promoting decentralised workflows and more sustainable laboratory practices. This review critically appraises the current landscape, with emphasis on analytical performance, matrix compatibility, and readiness for clinical implementation. It examines validation requirements, the extent of alignment and existing gaps across major regulatory guidelines, and recurrent challenges such as haematocrit bias, real-world stability and transport, incurred sample reanalysis, device variability, commutability with conventional matrices, and inter-laboratory reproducibility. To make the evidence actionable, operational recommendations are distilled into a practical ten-point checklist designed to support validation and translation of miniaturised approaches into routine laboratory practice. Looking ahead, priorities include automation and portable platforms, advanced functional materials, and integration with digital tools and biosensors, alongside the development of harmonised frameworks tailored to miniaturised methods and prospective clinical studies that demonstrate impact on dosing decisions, adherence, and clinical outcomes. Overall, this review aims to equip researchers, laboratory professionals, and regulators with the knowledge to implement miniaturised bioanalysis and advance personalised medicine through TDM. Full article

(This article belongs to the Special Issue Emerging Trends in Microextraction Techniques for Bioanalytical Applications)

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21 pages, 3408 KB

Open AccessArticle

Spectral Relationships of ZnPc and CuPc: UV-IS and Fluorescence Behavior in Liquids and Thin Films

by Vadim Morari, Ion Lungu, Victor Suman, Lidia Ghimpu, Tamara Potlog, Radu Tigoianu, Iuliana Stoica, Carmen Gherasim and Anton Airinei

Molecules 2025, 30(21), 4262; https://doi.org/10.3390/molecules30214262 (registering DOI) - 31 Oct 2025

Abstract

In this study, zinc phthalocyanine (ZnPc) and copper phthalocyanine (CuPc) thin films fabricated by drop casting (DC) and close space sublimation (CSS) have been investigated and compared with ZnPc and CuPc solutions in formic acid (29 µmol/L). The results show that the CSS [...] Read more.

In this study, zinc phthalocyanine (ZnPc) and copper phthalocyanine (CuPc) thin films fabricated by drop casting (DC) and close space sublimation (CSS) have been investigated and compared with ZnPc and CuPc solutions in formic acid (29 µmol/L). The results show that the CSS method produces films with improved molecular ordering, enhanced surface uniformity, superior optical and morphological properties compared to those obtained by drop casting. Moreover, CSS allows a precise and reproducible deposition, resulting in thinner, homogeneous layers with strong substrate adhesion and fewer defects. Optical characterization confirms that CSS films display high transparency (~90%), a sharp Q-band around 680 nm, and a fluorescence maximum at ~825 nm with the strongest emission intensity.In contrast, DC films show lower transparency (<70%), a slightly shifted Q-band (~675 nm), and similar emission around 825 nm. The fluorescence is strongly thickness-dependent: at ~100 nm, the emission band appears at 795 nm, while films thicker than 300 nm exhibit a red-shifted maximum at ~825 nm. AFM analysis further demonstrates the influence of deposition method: CSS yields smoother films with tunable morphology, while DC produces rougher, less controllable surfaces. Overall, CSS is shown to be the more effective approach for fabricating high-quality phthalocyanine films for optoelectronic applications such as photovoltaics and sensors. Full article

(This article belongs to the Special Issue 30th Anniversary of Molecules: Recent Advances in Photochemistry)

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19 pages, 1088 KB

Open AccessArticle

Qualitative and Quantitative Characteristics of Organic Acids in Monofloral and Honeydew Honeys from Poland: Is There a Varietal Pattern in Their Composition?

by Teresa Szczęsna, Katarzyna Jaśkiewicz and Jacek Jachuła

Molecules 2025, 30(21), 4261; https://doi.org/10.3390/molecules30214261 (registering DOI) - 31 Oct 2025

Abstract

Organic acids shape the organoleptic properties of honey and are linked to its health-beneficial properties. Their composition is affected by botanical and geographical origin, and some acids have even been proposed as markers for authentication of varietal honeys. Organic-acid composition was determined using [...] Read more.

Organic acids shape the organoleptic properties of honey and are linked to its health-beneficial properties. Their composition is affected by botanical and geographical origin, and some acids have even been proposed as markers for authentication of varietal honeys. Organic-acid composition was determined using high-performance liquid chromatography with photodiode-array detection (HPLC-DAD) in 152 samples of monofloral (willow, acacia, rape, phacelia, linden, heather, buckwheat and goldenrod) and honeydew (deciduous and coniferous) honeys from Poland. The deciduous and coniferous honeydew honeys were distinguished by high content of L-(+)-lactic acid and the presence of succinic acid as well as high total content of acids. Buckwheat honey was the only variety for which the presence of D-(−)-tartaric acid was quantified. These three honey varieties were clearly separated from the others using principal component analysis (PCA). Samples from the other varieties formed one cluster. We conclude that while some promising results were obtained for distinguishing honeydew and buckwheat honeys from other varieties, further investigation is needed, including analysis of additional acids and possibly other physicochemical parameters. Full article

(This article belongs to the Special Issue Biological Activity and Chemical Composition of Honeybee Products)

22 pages, 7156 KB

Open AccessArticle

The Effect of Fe₂O₃ Modification on the CeO₂-MnO₂/TiO₂ Catalyst for Selective Catalytic Reduction of NO with NH₃

by Yuming Yang, Xue Bian, Jiaqi Li, Zhongshuai Jia and Yuting Bai

Molecules 2025, 30(21), 4260; https://doi.org/10.3390/molecules30214260 (registering DOI) - 31 Oct 2025

Abstract

High denitration efficiency and strong adaptability to flue gas temperature fluctuations are the core properties of the NH₃-SCR catalyst. In this study, Fe₂O₃ modification is used as a means to explore the mechanism of adding Fe₂O [...] Read more.

High denitration efficiency and strong adaptability to flue gas temperature fluctuations are the core properties of the NH₃-SCR catalyst. In this study, Fe₂O₃ modification is used as a means to explore the mechanism of adding Fe₂O₃ to broaden the temperature range of the 6CeO₂-40MnO₂/TiO₂ catalyst during the preparation process. The results show that the 6Fe₂O₃-6CeO₂-40MnO₂/TiO₂ catalyst exhibits excellent denitration performance, with a denitration efficiency higher than 90%. The temperature range is from 129 to 390 °C. N₂ selectivity and resistance to SO₂ and H₂O are good, and the denitration performance is significantly improved. When the Fe₂O₃ content is 6%, it promotes lattice shrinkage of TiO₂, improves its dispersion, refines the grain size, and increases the specific surface area of the catalyst. At the same time, Fe₂O₃ enhances the chemical adsorption of oxygen on the catalyst surface and increases the proportion of low-cost metal ions, thereby promoting electron transfer between active elements, generating more surface reactive oxygen species, increasing the oxygen vacancy content and adsorption sites for NO_x and NH₃, and significantly improving the redox performance of the catalyst. This effect is particularly conducive to the formation of strong acid sites on the catalyst surface. The NH₃-SCR reaction on the surface of the 6Fe₂O₃-6CeO₂-40MnO₂/TiO₂ catalyst follows both the L-H and E-R mechanisms, with the L-H mechanism being dominant. Full article

(This article belongs to the Special Issue Green Chemistry in China: Advancing Sustainable Science for a Better World)

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23 pages, 2274 KB

Open AccessArticle

Quality Management and Sustainability in the Design of Active Biocomposites: Evaluation of Double-Layer Protein–Polysaccharide Complexes Enriched with Plant Extracts

by Nikola Nowak-Nazarkiewicz, Wiktoria Grzebieniarz, Joanna Tkaczewska, Agnieszka Cholewa-Wójcik, Michał Kopeć, Krzysztof Gondek, Hanna Derechowska and Ewelina Jamróz

Molecules 2025, 30(21), 4259; https://doi.org/10.3390/molecules30214259 (registering DOI) - 31 Oct 2025

Abstract

Despite promising results, biocomposite research still requires elaboration, particularly with regard to functional properties and applications. In this study, multilayer biocomposites based on gelatin, κ-carrageenan and carboxymethylcellulose were enriched with sage or blackberry extracts. The films were characterized based on their physicochemical traits [...] Read more.

Despite promising results, biocomposite research still requires elaboration, particularly with regard to functional properties and applications. In this study, multilayer biocomposites based on gelatin, κ-carrageenan and carboxymethylcellulose were enriched with sage or blackberry extracts. The films were characterized based on their physicochemical traits and bioactivity for application as active packaging and environmental biodegradation. FTIR confirmed extract integration and strong matrix interactions, while UV-VIS analysis showed efficient UV blocking. Water properties remained acceptable (WVTR ≈ 550 g/m² × d); solubility decreased for BB (41.73% vs. 53.45% control). Mechanical testing indicated a plasticizing effect: elongation increased (20.00% control; 35.35% BB; 39.29% SAGE), while tensile strength and Young’s modulus decreased. Antioxidant capacity rose (FRAP: 0.38 control, 1.97 BB, 4.48 SAGE µTrolox/mg; DPPH: 6.38% control, 85.68% BB, 78.25% SAGE; MCA: none). During refrigerated storage, antimicrobial effects were most evident on days 6–9. Lipid oxidation peaked for BB (0.92 mg MDA/kg, day 9), while pH was more stable with SAGE. Biodegradation and phytotoxicity confirmed environmental safety and compostability, with increased humic acid carbon in vermicompost. Overall, the results confirm the relevance of modifying biopolymers using green chemistry and highlight their importance for quality management, food safety and sustainable circular economy strategies. Full article

(This article belongs to the Special Issue Research on Food Packaging Materials: Development of Innovative Polymers and Analytical Characterization)

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26 pages, 2740 KB

Open AccessArticle

Seasonal and Extraction-Dependent Variation in the Composition and Bioactivity of Essential Oils from Wild Rosmarinus officinalis L.

by Khalil Guelifet, Khaled Kherraz, Mohammed Messaoudi, Mohamed Amine Ferhat, Latifa Khattabi, Khadra Afaf Bendrihem, Wafa Zahnit, Dalila Addad, Mokhtar Benmohamed, Yacine Azoudj, Lilya Harchaoui, Khaled Aggoun, Abdenour Boumechhour and Luca Rastrelli

Molecules 2025, 30(21), 4258; https://doi.org/10.3390/molecules30214258 (registering DOI) - 31 Oct 2025

Abstract

This study investigated the impact of harvest season and extraction method on the yield, composition, and bioactivity of essential oils (EOs) from wild Rosmarinus officinalis L. plants collected in Algeria. Oils were obtained by hydro distillation (HD), steam distillation (SD), and microwave-assisted distillation [...] Read more.

This study investigated the impact of harvest season and extraction method on the yield, composition, and bioactivity of essential oils (EOs) from wild Rosmarinus officinalis L. plants collected in Algeria. Oils were obtained by hydro distillation (HD), steam distillation (SD), and microwave-assisted distillation (MD) across four seasons and characterized by GC–MS. Camphor, α-pinene, camphene, and 1,8-cineole were consistently dominant, with spring oils, particularly those extracted by microwave-assisted distillation, showing the highest enrichment in oxygenated monoterpenes (up to 59.6%). Functional assays revealed clear seasonal variation, whereas spring oils exhibited the strongest antioxidant capacity, with a FRAP value of 4.63 µg/mL, approaching that of the synthetic standard BHA (6.89 µg/mL), alongside notable anti-inflammatory effects. Antimicrobial screening indicated selective inhibition of Escherichia coli and Candida albicans, while Pseudomonas aeruginosa and Bacillus subtilis remained resistant. Acute toxicity evaluation confirmed safety at 2000 mg/kg. These findings demonstrate that ecological timing and extraction strategy critically determine rosemary EO properties and establish quantitative benchmarks for their pharmaceutical and industrial valorization. Full article

(This article belongs to the Special Issue Essential Oils—Third Edition)

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24 pages, 1251 KB

Open AccessArticle

Host-Dependent Phytochemical Profiles and Antioxidant and Hypoglycemic Activities of Mexican Mistletoe (Psittacanthus calyculatus) Organs

by Zaida Ochoa-Cruz, Jorge Molina-Torres, Hortencia Gabriela Gabriela Mena-Violante, Jeanette Guadalupe Guadalupe Cárdenas-Valdovinos, Mariana Villa-Santiago and María Valentina Valentina Angoa-Pérez

Molecules 2025, 30(21), 4257; https://doi.org/10.3390/molecules30214257 (registering DOI) - 31 Oct 2025

Abstract

Keywords: Mexican mistletoe; parasite–host interaction; freeze-dried organs; phytochemistry; antioxidant activity; α-glucosidase inhibition Full article

(This article belongs to the Special Issue Extraction, Characterization, and Potential Applications of Bioactive Molecules from Natural Sources, 4th Edition)

14 pages, 2946 KB

Open AccessArticle

Cosmeceutical Potential of Mitragyna speciosa (Kratom): Anti-Adipogenic and Antioxidant Properties of Extracts and Mitragynine

by Sudthiworarak Kaewchompoo, Prapapan Temkitthawon, Kalyarut Phumlek, Neti Waranuch, Ngamrayu Ngamdokmai and Kornkanok Ingkaninan

Molecules 2025, 30(21), 4256; https://doi.org/10.3390/molecules30214256 (registering DOI) - 31 Oct 2025

Abstract

Kratom (Mitragyna speciosa (Korth.) Havil.) is a medicinal plant containing bioactive alkaloids, notably mitragynine and 7-hydroxymitragynine, which are psychoactive compounds with analgesic and stimulant properties. Due to safety concerns, the use of Kratom leaves and mitragynine in oral pharmaceutical products is restricted. [...] Read more.

Kratom (Mitragyna speciosa (Korth.) Havil.) is a medicinal plant containing bioactive alkaloids, notably mitragynine and 7-hydroxymitragynine, which are psychoactive compounds with analgesic and stimulant properties. Due to safety concerns, the use of Kratom leaves and mitragynine in oral pharmaceutical products is restricted. Therefore, their potential as topical cosmeceutical agents merits further exploration. This study aimed to investigate the antioxidant and anti-adipogenic activities of Kratom ethanolic (Et-MS) and alkaloid-rich (Alk-MS) extracts, as well as purified mitragynine, to determine whether mitragynine is the major bioactive compound responsible for lipid reduction in 3T3-L1 adipocytes. The antioxidant properties were assessed using DPPH, ABTS, and FRAP assays, yielding EC₅₀ values of 0.06 mg/mL, 0.29 mg/mL, and 55 g Fe²⁺/100 g for Et-MS, respectively. In comparison, ascorbic acid (positive control) showed a DPPH EC₅₀ value of 0.002 mg/mL. Both Alk-MS and mitragynine significantly inhibited lipid accumulation in 3T3-L1 adipocytes by up to 50–70% at non-cytotoxic concentrations (≤25 µg/mL), as determined by Oil Red O staining. These findings provide preliminary in vitro evidence that phenolic constituents contribute to antioxidant capacity, while mitragynine is the principal anti-adipogenic constituent in Kratom extracts. Collectively, the results support the potential for further development of Kratom-derived extracts and mitragynine as plant-based candidates for topical or cosmeceutical applications targeting subcutaneous fat and oxidative skin damage. Full article

(This article belongs to the Section Natural Products Chemistry)

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12 pages, 1394 KB

Open AccessArticle

Discovery and Profiling of Protein Cysteine S-2-Carboxypropylation

by Jiabao Song, Kejun Yin, Ronghu Wu and Y. George Zheng

Molecules 2025, 30(21), 4255; https://doi.org/10.3390/molecules30214255 (registering DOI) - 31 Oct 2025

Abstract

Methacrylyl-CoA is a key metabolic intermediate in the valine catabolic pathway. Its accumulation has been found to be cytotoxic and associated with pathological conditions. Nevertheless, detailed biological effects of methacrylyl-CoA and methacrylate in human physiology and pathology are poorly understood. We propose that [...] Read more.

Methacrylyl-CoA is a key metabolic intermediate in the valine catabolic pathway. Its accumulation has been found to be cytotoxic and associated with pathological conditions. Nevertheless, detailed biological effects of methacrylyl-CoA and methacrylate in human physiology and pathology are poorly understood. We propose that the electrophilicity of the alkene bond in the methacrylyl group can react with the cysteine residues in proteins resulting in an unexplored protein post-translational modification (PTM), cysteine S-2-carboxypropylation (C2cp). To test and validate this mechanistic hypothesis, we experimentally detected and profiled S-2-carboxypropylated proteins from the complex cellular proteome with the design and application of a bioorthogonal chemical probe, N-propargyl methacrylamide. We tested the probe in different mammalian cell models and demonstrated its versatility and sensitivity to protein cysteine S-2-carboxypropylation. We established quantitative chemical proteomics for global and site-specific profiling of protein S-2-carboxypropylation, which successfully identified 403 S-2-carboxypropylated proteins and 120 cysteine modification sites from HEK293T cells. Through bioinformatic analysis, we found that C2cp-modified proteins were involved in a variety of critical cellular functions including translation, RNA splicing, and protein folding. Our chemoproteomic studies demonstrating the proteome-wide distribution of cysteine S-2-carboxypropylation provide a new biochemical mechanism for the functional investigation of methacrylyl-CoA and understanding valine-related metabolic disorders. Full article

(This article belongs to the Section Chemical Biology)

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18 pages, 1356 KB

Open AccessArticle

Sustainable Recovery of Cu, Fe, Ni, and Zn from Multilayer Ceramic Capacitors Using a Ternary Deep Eutectic Solvent

by Jordy Masache-Romero, Katherine Moreno, Fernando Sánchez and Carlos F. Aragón-Tobar

Molecules 2025, 30(21), 4254; https://doi.org/10.3390/molecules30214254 (registering DOI) - 31 Oct 2025

Abstract

The rapid growth in electronic waste (e-waste) generation highlights the urgent need for efficient and environmentally sustainable methods for metal recovery. This study focuses on the selective recovery of valuable metals from multilayer ceramic capacitors (MLCCs), commonly found in printed circuit boards (PCBs) [...] Read more.

The rapid growth in electronic waste (e-waste) generation highlights the urgent need for efficient and environmentally sustainable methods for metal recovery. This study focuses on the selective recovery of valuable metals from multilayer ceramic capacitors (MLCCs), commonly found in printed circuit boards (PCBs) of post-consumer electronics. MLCCs were manually recovered from dismantled computer PCBs, thermally treated, pulverized, and characterized using X-ray fluorescence and X-ray diffraction techniques. To evaluate green alternatives to traditional acid leaching, three deep eutectic solvents (DESs) based on choline chloride (ChCl) were prepared: citric acid (CA), glycerol (GLY), and a ternary (GLY-CA) mixture of both (GLY-CA). Leaching experiments were conducted over a 24 h period and analyzed using atomic absorption spectroscopy. The results showed complete recovery (100%) of copper using both CA and the GLY-CA mixture, while nickel recovery reached 100% with CA and moderate levels with GLY-CA. Zinc recovery was also high (99%) with both CA and GLY-CA. Iron showed a maximum recovery of 60%, potentially due to its occurrence in various chemical forms. The ternary DES (GLY-CA) demonstrated lower viscosity, improving handling and operational efficiency. These findings highlight the potential of citric-acid-based and ternary (GLY-CA) DESs as effective, low-toxicity leaching agents for the recovery of critical metals from MLCCs. Full article

(This article belongs to the Special Issue New Horizons in Deep Eutectic Solvents (DESs): Synthesis, Characterization and Applications)

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14 pages, 3176 KB

Open AccessArticle

The Effect of SO₂ on C₃H₈ Oxidation over Ru@CoMn₂O₄ Spinel

by Yan Cui, Zequan Zeng, Yaqin Hou, Shuang Ma, Jieyang Yang, Jianfeng Zheng, Wenzhong Shen and Zhanggen Huang

Molecules 2025, 30(21), 4253; https://doi.org/10.3390/molecules30214253 (registering DOI) - 31 Oct 2025

Abstract

Propane is a typical volatile organic compound (VOC) in coal chemical processing and petroleum refining. However, coexisting SO₂ significantly impairs its catalytic oxidative removal, potentially causing catalyst poisoning and deactivation. This study systematically elucidated the inhibitory effects of SO₂ on the [...] Read more.

Propane is a typical volatile organic compound (VOC) in coal chemical processing and petroleum refining. However, coexisting SO₂ significantly impairs its catalytic oxidative removal, potentially causing catalyst poisoning and deactivation. This study systematically elucidated the inhibitory effects of SO₂ on the catalytic oxidation of propane over the Ru@CoMn₂O₄ catalyst system. Under continuous exposure to 30 ppm SO₂, propane conversion plummeted by 30% within two hours. Mechanistic studies revealed that SO₂ selectively bound to high-valent Mn sites rather than preferentially interacting with Co sites, leading to the formation of MnSO₄ particles. These particles were directly corroborated by X-ray diffraction (XRD) and transmission electron microscopy (TEM) analyses. After four hours of exposure to SO₂, roughly 11.8 mole percent of manganese in the catalyst was converted into MnSO₄. These deposits physically blocked active sites, reduced specific surface area, and disrupted redox cycling. As a result, their combined effects diminished performance progressively, ultimately leading to complete deactivation. Furthermore, in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) confirmed that SO₂ suppressed C=C bond oxidation in propane intermediates, thereby directly limiting conversion efficiency. Combining qualitative and quantitative methods, we characterized SO₂-induced poisoning during propane oxidation. This work provides guidelines and strategies for designing anti-sulfur catalysts at the elemental scale for the catalytic combustion of low-carbon alkanes. Full article

(This article belongs to the Special Issue Green Chemistry in China: Advancing Sustainable Science for a Better World)

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27 pages, 3920 KB

Open AccessReview

BN-Doped Polycyclic Aromatic Hydrocarbons and Their Applications in Optoelectronics

by Liping Jia, Qiuhuan Wu, Teng Yang, Binghui Xie, Jie Sheng, Wucheng Xie and Junjun Shi

Molecules 2025, 30(21), 4252; https://doi.org/10.3390/molecules30214252 (registering DOI) - 31 Oct 2025

Abstract

This article reviews the research progress of BN-doped polycyclic aromatic hydrocarbons in the field of optoelectronics in recent years. Polycyclic aromatic hydrocarbons and their derivatives have attracted widespread attention in the field of organic optoelectronic materials due to their unique optical and electronic [...] Read more.

This article reviews the research progress of BN-doped polycyclic aromatic hydrocarbons in the field of optoelectronics in recent years. Polycyclic aromatic hydrocarbons and their derivatives have attracted widespread attention in the field of organic optoelectronic materials due to their unique optical and electronic properties and thus are widely used in various fields such as organic light-emitting diodes (OLEDs), field-effect transistors (OFETs), and organic solar cells (OSCs). By introducing boron–nitrogen (BN) units to replace carbon–carbon (C-C) units in the framework of polycyclic aromatic hydrocarbons, the electronic structure and spatial configuration of conjugated molecules can be effectively regulated, thereby optimizing their optoelectronic properties. This article first outlines the structural characteristics of BN-doped polycyclic aromatic hydrocarbons, then explores their synthesis methods and properties, and provides a detailed overview of their applications in the field of optoelectronics. BN-doped polycyclic aromatic hydrocarbons have shown great potential for applications in both optical and electrical fields. Finally, this review points out that although the application of BN-embedded polycyclic aromatic hydrocarbons in optoelectronic devices is still in its early stages, facing difficulties in synthesis and insufficient stability, the rational design of BN to replace polycyclic aromatic hydrocarbons is expected to bring new opportunities for organic electronics and advance the development of this field. Full article

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20 pages, 6912 KB

Open AccessArticle

Phytochemical Characterization and In Vitro Biological Activities of Macleania rupestris (Ericaceae): Insights into Nutraceutical Potential

by Arianna Mayorga-Ramos, Rebeca Gonzalez-Pastor, Juan A. Puente-Pineda, Carlos Barba-Ostria, Eduardo Tejera, Diana Celi, Patricio Rojas-Silva, Ana Belén Peñaherrera-Pazmiño and Linda P. Guamán

Molecules 2025, 30(21), 4251; https://doi.org/10.3390/molecules30214251 (registering DOI) - 31 Oct 2025

Abstract

The Ericaceae family encompasses several berries with recognized health-promoting properties; however, Macleania rupestris, a neotropical species endemic to the Andean region, remains poorly characterized. Background/Objectives: This study aimed to identify the chemical composition of M. rupestris ethanolic extracts and evaluate their biological [...] Read more.

The Ericaceae family encompasses several berries with recognized health-promoting properties; however, Macleania rupestris, a neotropical species endemic to the Andean region, remains poorly characterized. Background/Objectives: This study aimed to identify the chemical composition of M. rupestris ethanolic extracts and evaluate their biological activities, including antitumoral, hemolytic, anti-inflammatory, and leishmanicidal effects. Methods: The M. rupestris ethanolic extracts were obtained from lyophilized fruits and analyzed by HPLC-MS/MS for phytochemical profiling. Bioactivities were assessed in vitro using tumor and non-tumor cell lines (MTT assay), erythrocyte hemolysis assays, RAW 264.7 macrophage inflammation models, and Leishmania mexicana promastigotes. Results: The chemical analysis revealed anthocyanins (cyanidin-3-glucoside, malvidin-3-glucoside, petunidin-3-glucoside, delphinidin-3-arabinoside), flavonols (quercetin and myricetin derivatives), and coumaroyl iridoids. The extract showed modest antiproliferative activity (IC₅₀ 10.4–22.5 mg/mL) across tumor cell lines with low therapeutic indices, indicating limited selectivity. In contrast, hemolytic activity was negligible (<5% at all tested concentrations), suggesting high biocompatibility. Anti-inflammatory assays indicated a dose-dependent reduction in nitric oxide (NO) production, while no significant leishmanicidal activity was detected. Conclusions: This study provides the first comprehensive evaluation of the previously listed M. rupestris bioactivities. While its antitumoral effects appear limited, its strong hemocompatibility and presence of antioxidant metabolites highlight its potential for biomedical and nutraceutical applications where biocompatibility is critical. Further studies are needed to optimize bioactivity and explore potential synergistic effects. Full article

(This article belongs to the Special Issue Extraction, Characterization, and Potential Applications of Bioactive Molecules from Natural Sources, 4th Edition)

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15 pages, 2205 KB

Open AccessArticle

Phytochemical Analysis and In-Vitro Biological Activities of Three Wild Eryngium Species: E. beecheyanum, E. heterophyllum, and E. mexiae

by Mariana Villa-Santiago, Brenda Hildeliza Camacho-Díaz, Argelia López-Bonilla, Hortencia Gabriela Mena-Violante, Jeanette Guadalupe Cárdenas-Valdovinos, Zaida Ochoa-Cruz and María Valentina Angoa-Pérez

Molecules 2025, 30(21), 4250; https://doi.org/10.3390/molecules30214250 (registering DOI) - 31 Oct 2025

Abstract

The genus Eryngium (Apiaceae Lindley) includes over 250 species distributed worldwide. In Michoacán, Mexico, 22 species have been recorded, among them E. beecheyanum (EB), E. heterophyllum (EH), and E. mexiae (EM), which are commonly used in traditional medicine. However, our understanding of their [...] Read more.

The genus Eryngium (Apiaceae Lindley) includes over 250 species distributed worldwide. In Michoacán, Mexico, 22 species have been recorded, among them E. beecheyanum (EB), E. heterophyllum (EH), and E. mexiae (EM), which are commonly used in traditional medicine. However, our understanding of their biology and chemical composition remains limited. This study evaluated the phytochemical profile, as well as the antioxidant and hypoglycemic activities of leaves and roots from these three wild species. Flavonoids, phenolic compounds, and sterols were analyzed using high-performance thin-layer chromatography (HPTLC). Antioxidant activity was assessed in vitro using ABTS·+ and DPPH· assays, while antihyperglycemic activity was determined by α-glucosidase inhibition. Six metabolites were detected across all species, with organ-dependent variation. In the leaves, EB showed a high rutin content (241.3 µg/mL), EM contained catechin (137.3 µg/mL), and EH exhibited β sitosterol (315.9 µg/mL). Both leaves and roots of all species showed notable antioxidant activity. EB leaves exhibited inhibition rates of 69.5% and 85.5% in ABTS•+ and DPPH• assays, respectively (IC₅₀ = 22 and 23.47 µg/mL). EH roots showed higher activity, reaching 89.4% and 78.2% inhibition (IC₅₀ = 21.8 and 20.72 µg/mL). Conversely, EM organs exhibited relatively lower radical scavenging capacities; however, EM leaves showed the highest α-glucosidase inhibition (49.1%). Overall, these results suggest that roots generally possess stronger antioxidant potential than leaves, whereas EM leaves stand out for their enzymatic inhibitory activity. These findings highlight the diverse phytochemical and bioactive profiles of E. beecheyanum, E. heterophyllum, and E. mexiae. Full article

(This article belongs to the Special Issue Back to Nature: Pharmacological Activities of Phytochemicals Isolated from Medicinal Plants)

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16 pages, 1385 KB

Open AccessArticle

Synthesis and Activity Evaluation of Novel Benzoxazepinone Derivatives as Potential Inhibitors of Glycogen Phosphorylase

by Dezhi Peng, Youde Wang, Zhiwei Yan, Shuai Li, Yachun Guo, Tienan Wang and Liying Zhang

Molecules 2025, 30(21), 4249; https://doi.org/10.3390/molecules30214249 (registering DOI) - 31 Oct 2025

Abstract

Glycogen phosphorylase (GP) is a key enzyme of glycogen catabolism, so it is significant to discover a new GP inhibitor. A series of benzoxazepinone derivatives were identified as glycogen phosphorylase (GP) inhibitors with potent activity. These compounds exhibited strong inhibitory effects. Among them, [...] Read more.

Glycogen phosphorylase (GP) is a key enzyme of glycogen catabolism, so it is significant to discover a new GP inhibitor. A series of benzoxazepinone derivatives were identified as glycogen phosphorylase (GP) inhibitors with potent activity. These compounds exhibited strong inhibitory effects. Among them, compound 8g (IC₅₀ = 0.62 ± 0.16 μM) showed significant inhibitory activity against rabbit muscle glycogen phosphorylase a (GPa). Its inhibition of glycogen degradation in HL-7702 cells was three times greater than that of PSN-357. Molecular docking studies revealed that the binding conformation of compound 8g with PYGL allowed the benzoxazinone moiety to form stable hydrogen-bond networks and hydrophobic interactions, which may explain its excellent activity. Full article

(This article belongs to the Section Medicinal Chemistry)

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