Molecules

27 pages, 760 KB

Open AccessReview

Bioactive Compounds in Coffee: Metabolism, Bioavailability and Health Effects—A Review

by Hajnal Finta, Sándor Pál, Margit Solymár, Zsuzsanna Faust, Marius-Călin Cherecheș, Florina Ruța, Daniela-Edith Ceană, Corneliu-Florin Buicu and Enikő Nemes-Nagy

Molecules 2026, 31(9), 1404; https://doi.org/10.3390/molecules31091404 - 23 Apr 2026

Abstract

Coffee is a very popular psychoactive beverage with a complex composition. Besides its stimulant effect due to caffeine, it contains several bioactive compounds with antioxidant properties and potent metabolic activity. Its clinical efficacy is fundamentally determined by the bioavailability and metabolic fate of [...] Read more.

Coffee is a very popular psychoactive beverage with a complex composition. Besides its stimulant effect due to caffeine, it contains several bioactive compounds with antioxidant properties and potent metabolic activity. Its clinical efficacy is fundamentally determined by the bioavailability and metabolic fate of its constituents. The bioactive components of coffee, such as polyphenols, melanoidins, phytosterols, biogenic amines, and carotenoids, have notable antioxidant, anti-inflammatory, and immunomodulatory effects. This review aims to present the main bioactive components of coffee, their biological effects, mechanisms of action, and the influence of preparation methods and individual variability on metabolic outcomes in common chronic diseases. The data are synthesized from clinical, prospective, and interventional studies to examine how processing variables and biological metabolism influence the health-promoting potential of coffee antioxidants. Brewing methods like hot filtration optimize the extraction of these antioxidants. Individual clinical outcomes are further modulated by genetic polymorphisms and gut microbiota variability, which influence the activation of the cellular Nrf2 antioxidant defense pathway. Full article

(This article belongs to the Special Issue Bioavailability of Bioactive Food Compounds)

33 pages, 2655 KB

Open AccessArticle

Developing a Detailed Chemical Kinetic Model for Combustion of Iso-Cetane Based on Ignition and Oxidation

by Pan Chen, Yijun Heng, Bohui Zhao, Neng Zhu, Junjie Liang and Gesheng Li

Molecules 2026, 31(9), 1403; https://doi.org/10.3390/molecules31091403 - 23 Apr 2026

Abstract

Iso-cetane serves as an ideal component representing branched-chain alkanes in surrogate fuels for diesel. However, the predictive accuracy of existing detailed chemical kinetic models for iso-cetane requires improvement. In this study, focusing on the reaction processes of iso-cetane and its [...] Read more.

Iso-cetane serves as an ideal component representing branched-chain alkanes in surrogate fuels for diesel. However, the predictive accuracy of existing detailed chemical kinetic models for iso-cetane requires improvement. In this study, focusing on the reaction processes of iso-cetane and its key intermediates, we first updated the thermodynamic data of iso-cetane and some of its intermediates, systematically analyzed the effects of various reactions on ignition delay time (IDT), and made targeted modifications to the relevant reaction rate constants. The reaction types involved include fuel cracking reactions of iso-cetane, hydrogen abstraction reactions, cracking reactions of fuel radicals, as well as the oxidation of fuel radicals, isomerization of alkylperoxy radicals (RO₂ ) concerted elimination reactions, formation of cyclic ethers, and the formation and decomposition of ketohydroperoxides (KHP). Additionally, reactions related to the formation and consumption of p-alkyl-dihydroperoxides (P(OOOH)₂) were supplemented. Based on the above work, we developed a detailed chemical kinetic model for iso-cetane, comprising 4541 species and 18,359 elementary reactions. Through systematic validation against experimental data on ignition delay time and concentration variations of key species during oxidation, the improved predictive performance of the proposed model was demonstrated. Furthermore, using sensitivity analysis and reaction pathway analysis for the ignition process, we revealed that the formation of the low-temperature negative temperature coefficient (NTC) region for iso-cetane is intrinsically associated with the competition between chain-branching and chain-propagating pathways. Full article

(This article belongs to the Section Physical Chemistry)

20 pages, 1804 KB

Open AccessArticle

Preparation and Performance Study of Low Drive Voltage, Wide-Temperature Stable PDLC Films

by Haokai Wang, Wanghan Sheng, Shikang Zhang, Guanqiao Wang and Yanjun Zhang

Molecules 2026, 31(9), 1402; https://doi.org/10.3390/molecules31091402 - 23 Apr 2026

Abstract

Traditional polymer-dispersed liquid crystal (PDLC) faces limitations in smart dimming applications due to high driving voltage and poor high-temperature stability. In this study, a high-birefringence liquid crystal (QYPDLC-901) was used to prepare PDLC films with liquid crystal contents ranging from 72 wt% to [...] Read more.

Traditional polymer-dispersed liquid crystal (PDLC) faces limitations in smart dimming applications due to high driving voltage and poor high-temperature stability. In this study, a high-birefringence liquid crystal (QYPDLC-901) was used to prepare PDLC films with liquid crystal contents ranging from 72 wt% to 80 wt%, achieved through synergistic regulation of a low-functional acrylic polymer system and a low-intensity curing process. The effects of liquid crystal content, cell gap, and temperature on electro-optical properties were systematically investigated. Optimal performance was obtained at a liquid crystal content of 77 wt%, with a low threshold voltage of 2.9 V, saturation voltage of 7 V, fast response (rise time 4.2 ms, decay time 47 ms), and a favorable balance between high on-state and low off-state transmittance. Microstructural analysis revealed that the superior performance results from uniform droplet dispersion and low interfacial energy. Furthermore, the PDLC exhibited excellent switching stability from 23 °C to 90 °C, maintaining a maximum transmittance of 93% at 90 °C, with increases of only 0.4 V in threshold voltage and 0.1 V in saturation voltage. This study provides an experimental basis for designing smart dimming devices suitable for low-voltage driving and extreme environments. Full article

(This article belongs to the Section Molecular Liquids)

18 pages, 1456 KB

Open AccessArticle

Therapeutic Potential of Kinkeliba (Combretum micranthum G. Don) Ethanolic Extract in Chronic DSS-Induced Colitis

by Ibrahima Mamadou Sall, Meriem Aziez, Dragoş Hodor, Alina Diana Haşaş, Mara-Georgiana Haralambie, Semzenisi Ecaterina, Alexia-Teodora Hoța and Alexandru-Flaviu Tăbăran

Molecules 2026, 31(9), 1401; https://doi.org/10.3390/molecules31091401 - 23 Apr 2026

Abstract

Background: Kinkeliba (Combretum micranthum G. Don), commonly used in West African traditional pharmacopeia for its anti-inflammatory and gastrointestinal properties, remains poorly studied regarding its potential role in the prevention or treatment of ulcerative colitis. Objective: This study evaluated the therapeutic potential of [...] Read more.

Background: Kinkeliba (Combretum micranthum G. Don), commonly used in West African traditional pharmacopeia for its anti-inflammatory and gastrointestinal properties, remains poorly studied regarding its potential role in the prevention or treatment of ulcerative colitis. Objective: This study evaluated the therapeutic potential of the ethanolic extract of Combretum micranthum (EECM) in a murine model of chronic DSS-induced colitis. Methods: Male C57BL/6 mice were subjected to three cycles of 1.5% DSS administration over nine weeks to induce chronic colitis. EECM was administered orally at 50, 100, or 200 mg/kg during the final week. Disease severity was evaluated using the Disease Activity Index (DAI), colon length, biochemical and hematological markers, along with histopathological and immunohistochemical assessment of colonic tissue. Results: EECM treatment significantly improved clinical parameters and prevented colon shortening in chronic DSS-induced colitis. These improvements were associated with the restoration of serum biochemical and hematological profiles, along with reduced histopathological damage and preservation of colonic tissue architecture. Immunohistochemical analysis further demonstrated decreased CD3-positive T-lymphocyte infiltration in colonic tissue, suggesting modulation of local immune cell responses. Conclusions: These findings highlight the therapeutic potential EECM in ulcerative colitis and support further investigations to elucidate its mechanisms of action and evaluate its efficacy in future translational studies. Full article

(This article belongs to the Special Issue Advances and Opportunities of Natural Products in Drug Discovery)

19 pages, 4705 KB

Open AccessArticle

C5-alkyl and C5-aryl Substituted 5-Deazaflavin as Sensitizers for Photodehalogenation of Aryl Halides

by Huimin Guo, Xing Guan, Heping Li and Weihua Guo

Molecules 2026, 31(9), 1400; https://doi.org/10.3390/molecules31091400 - 23 Apr 2026

Abstract

Aryl halides are important intermediates for chemical synthesis. However, the negative reduction potential up to −2.7 V (vs. SCE) makes photoredox conversion of aryl halides by reductive dehalogenation to aryl radicals for chemical transformations difficult. Inspired by the outstanding photophysical properties of deazaflavin [...] Read more.

Aryl halides are important intermediates for chemical synthesis. However, the negative reduction potential up to −2.7 V (vs. SCE) makes photoredox conversion of aryl halides by reductive dehalogenation to aryl radicals for chemical transformations difficult. Inspired by the outstanding photophysical properties of deazaflavin and triphenylamine, as well as results of theoretical calculations, we attached the diphenylamino group to C8 of deazaflavin, and the resulting compounds look fabricated by “fusing” deazaflavin and triphenylamine (TPA) together by sharing the benzene ring. We also introduced alkyl and aryl moieties to C5 and afforded a series of deazaflavin derivatives (dFLs), namely 10-butyl-8-(diphenylamino)-3,5-dimethylpyrimido[4,5b]quinoline-2,4(3H,10H)-dione (TPAdFlMe), 10-butyl-8-(diphenylamino)-3-methyl-5-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione(TPAdFlTF) and 10-butyl-8-(diphenylamino)-3-methyl-5-phenylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione (TPAdFlPh), and investigated their photophysical properties and performance as sensitizers in the photodehalogenation of aryl halides. We showed that the photophysical properties are significantly improved in these dFLs. The absorption bands of dFLs are redshifted and the absorbance is more than double that of riboflavin tetraacetate (RFTA). The singlet oxygen quantum yields of TPAdFlMe, TPAdFlTF and TPAdFlPh are 0.42, 0.25 and 0.39, respectively, and the corresponding redox potentials are −1.75, −0.75 and −1.71 V vs. Ag/Ag⁺, respectively, comparable to known deazaflavin-based sensitizers. Originating from these properties, TPAdFlMe and TPAdFlPh are capable of sensitizing the full photodehalogenation of 0.038 mmol p-iodoanisole, and the yields of the photodehalogenation of 0.038 mmol p-bromoanisole are 67 and 69%, respectively. They also demonstrate exceptional performance in the photodehalogenation of halides of polycyclic aromatics with yields in the range of 73% for 1-benzhydryl-3-bromobenzene to 100% for 1-bromonapthalene in 18 h runs. The performance of TPAdFlMe and TPAdFlPh in photodehalogenation are already comparable to recently reported deazaflavin-based sensitizers, and we propose the transformation would proceed though the consecutive photo-induced electron transfer (conPET) mechanism with consecutive excitation of charged deazaflavin-based radicals under light irradiation as the key step to generating the aryl radicals, and the vital role of sensitizer-based radicals is further confirmed by mechanistic investigations. We expect the findings will help to design novel flavin-based triplet sensitizers for photoredox catalytic organic transformations. Full article

(This article belongs to the Section Photochemistry)

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16 pages, 4390 KB

Open AccessArticle

One-Step Preparation of Ion-Exchangeable Biochar for Enhanced Pb (II) Adsorption

by Zhangshuai Ding, Hao Sun, Yujia Wu, Defa Hou, Xu Lin, Fulin Yang, Yunwu Zheng and Can Liu

Molecules 2026, 31(9), 1399; https://doi.org/10.3390/molecules31091399 - 23 Apr 2026

Abstract

The safety of drinking water has a significant impact on human life and health, with the common presence of Pb (II) causing harm to human beings. The physical adsorption method is an effective means of removing Pb (II) from water. In this study, [...] Read more.

The safety of drinking water has a significant impact on human life and health, with the common presence of Pb (II) causing harm to human beings. The physical adsorption method is an effective means of removing Pb (II) from water. In this study, three types of biochar were produced through a one-step process using agricultural and forestry wastes (rape straw, bagasse, and walnut shell) as raw materials and KHCO₃ as a co-carbonization agent. The resulting biochar exhibited remarkable adsorption capacities for Pb (II). The biochar prepared via a single carbonization process demonstrates excellent adsorption performance towards Pb (II). The adsorption capacity of bagasse-derived biochar reaches 76.94 mg/g, which is 4.5-fold higher than that of the control. For walnut shell-derived biochar, the adsorption value attains 124.90 mg/g, representing a 7.5-fold enhancement. Notably, rape straw-derived biochar demonstrates the maximum adsorption capacity, up to 265.69 mg/g. Mechanistic analysis reveals that the adsorption of rape straw biochar is dominated by ion exchange, while also being influenced by physical adsorption, coprecipitation, and electrostatic attraction. Intriguingly, in this study, the sole use of KHCO₃ as a co-carbonization agent remarkably increases the specific surface area of the biochar and facilitates the formation of micropores. Without the need for pre-carbonization, this approach substantially boosts the Pb (II) adsorption capacity of the biochar. This one-step carbonization strategy exhibits distinct operational convenience and cost-effectiveness, providing promising materials for the low-cost removal of Pb (II) in natural water bodies and open environments, while also offering a viable technical route for the fabrication of high-performance biochar for heavy metal remediation. Full article

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30 pages, 5349 KB

Open AccessReview

The Pschorr Reaction: Recent Advances and Application in Heterocyclic Synthesis

by Rodrigo Abonia, Daniel Insuasty, Juan-Carlos Castillo and Kenneth K. Laali

Molecules 2026, 31(9), 1398; https://doi.org/10.3390/molecules31091398 - 23 Apr 2026

Abstract

The Pschorr reaction is a radical-mediated intramolecular cyclization involving diazonium salts, affording five-, six- and seven-membered fused polycyclic and heterocyclic rings, discovered by R. Pschorr in the late nineteenth century. Over the years, this classic reaction has played an important role in ring-forming [...] Read more.

The Pschorr reaction is a radical-mediated intramolecular cyclization involving diazonium salts, affording five-, six- and seven-membered fused polycyclic and heterocyclic rings, discovered by R. Pschorr in the late nineteenth century. Over the years, this classic reaction has played an important role in ring-forming reactions. In 2009 we reviewed the progress in the field. The intervening years have witnessed major advances in the application of Pschorr reaction that are mediated by various metals, by photocatalysis, and by ionic liquids, leading to the development of new and improved methods for the synthesis of diverse bioactive heterocycles. The notable progress in the field since our 2009 review provided the impetus to summarize, discuss, and put these advances in perspective. Full article

(This article belongs to the Special Issue 30th Anniversary of Molecules—Recent Advances in Organic Chemistry)

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15 pages, 460 KB

Open AccessArticle

Non-Volatile Bioactive Properties of Mushroom Extracts (Agaricus bisporus and Pleurotus ostreatus)

by Agnieszka Nowak, Małgorzata Piotrowska, Karolina Przydacz, Agata Czyżowska, Katarzyna Rajkowska, Katarzyna Dybka-Stępień, Anna Koziróg, Anna Otlewska, Grażyna Budryn and Anna Kołczyk

Molecules 2026, 31(9), 1397; https://doi.org/10.3390/molecules31091397 - 23 Apr 2026

Abstract

Sustainable food processing and zero-waste management of by-products require the search for natural functional ingredients that can be used in finished food products. Edible mushrooms are a rich source of non-volatile bioactive compounds, but their functionality in complex food matrices remains poorly understood. [...] Read more.

Sustainable food processing and zero-waste management of by-products require the search for natural functional ingredients that can be used in finished food products. Edible mushrooms are a rich source of non-volatile bioactive compounds, but their functionality in complex food matrices remains poorly understood. The aim of the study was to compare the profiles of bioactive non-volatile compounds in Pleurotus ostreatus and Agaricus bisporus extracts obtained by the ultrasonic and combined (shaking + ultrasound) methods and to assess the possibility of using the selected extract in zero-waste broths. The content of DNA, polyphenols, nucleosides and nucleotides, and low-molecular-weight metabolites, as well as the antioxidant activity of the extracts and broths, was assessed. Significant species and technological differences in extraction efficiency were demonstrated, with A. bisporus extracts obtained using the combined method characterized by the highest content of compounds with reducing potential. Adding 2% A. bisporus extract to the broth increased the reduction potential (FRAP) and selectively altered the nucleoside and polyphenol profile, without significantly affecting key umami nucleotides. The results provide preliminary evidence suggesting that mushroom extracts could be considered as functional ingredients in zero-waste products, with the potential to enhance their bioactive properties. Full article

(This article belongs to the Special Issue Food Sustainability: Promising By-Products for Valorization—3rd Edition)

18 pages, 820 KB

Open AccessArticle

Development and Validation of an LC-MS/MS Method for the Quantitation of JNJ-64619178 (JNJ) in Mouse Plasma: Characterization of In Vitro and In Vivo Pharmacokinetic Properties

by Nusrat Ahmed, Pratiksha Kshirsagar, Ling Ding, Daryl J. Murry, Nagendra K. Chaturvedi and Yashpal S. Chhonker

Molecules 2026, 31(9), 1396; https://doi.org/10.3390/molecules31091396 - 23 Apr 2026

Abstract

Overexpression of protein arginine methyltransferase 5 (PRMT5) is pivotal in MYC-driven primary medulloblastoma tumors, suggesting PRMT5 as a potential therapeutic target. JNJ, a potent PRMT5 inhibitor currently in clinical trials, notably for non-Hodgkin lymphoma and lung cancer, was evaluated in this study. We [...] Read more.

Overexpression of protein arginine methyltransferase 5 (PRMT5) is pivotal in MYC-driven primary medulloblastoma tumors, suggesting PRMT5 as a potential therapeutic target. JNJ, a potent PRMT5 inhibitor currently in clinical trials, notably for non-Hodgkin lymphoma and lung cancer, was evaluated in this study. We report a validated LC–MS/MS bioanalytical method for quantifying JNJ in plasma and tissue matrices. The method demonstrated acceptable sensitivity, selectivity, and robustness in accordance with regulatory guidelines. The assay was linear over the range 0.2–500 ng mL⁻¹ (r² = 0.99), with plasma recovery exceeding 84% using only 100 µL of sample. Precision (%RSD < 15%) and accuracy (~91–108%) were within acceptable limits. JNJ showed >94% plasma protein binding and moderate Caco-2 permeability (3.4 ± 0.4 × 10⁻⁶ cm s⁻¹). Hepatic intrinsic clearance was higher in mouse liver microsomes than in human (41 ± 19 vs. 7 ± 0.6 mL min⁻¹ kg⁻¹). Following oral dosing in mice (10 mg kg⁻¹), T_max was 30 min with a C_max of 2781 ± 1033 ng mL⁻¹. Oral bioavailability was low (15%). The validated method was successfully applied to in vitro and in vivo studies and will guide dosing in animal models of medulloblastoma. Full article

(This article belongs to the Special Issue 30th Anniversary of Molecules—Recent Advances in Analytical Chemistry)

22 pages, 1353 KB

Open AccessArticle

Near-Infrared Spectroscopy-Based Discriminant Analysis for the Classification of Coffee Quality in Dry Parchment and Green Coffee

by Claudia Rocio Gómez Parra, Aristófeles Ortiz and Valentina Osorio Pérez

Molecules 2026, 31(9), 1395; https://doi.org/10.3390/molecules31091395 - 23 Apr 2026

Abstract

This study evaluates the potential of near-infrared spectroscopy (NIRS) combined with discriminant analysis to classify coffee quality based on sensory defects in dry parchment coffee (DPC) and green coffee. Spectral data were used to develop classification models, which were validated using both cross-validation [...] Read more.

This study evaluates the potential of near-infrared spectroscopy (NIRS) combined with discriminant analysis to classify coffee quality based on sensory defects in dry parchment coffee (DPC) and green coffee. Spectral data were used to develop classification models, which were validated using both cross-validation and independent external datasets. Model performance was assessed using classification accuracy and Cohen’s kappa coefficient. The results demonstrate high classification accuracy for DPC (93.5%), with a Kappa coefficient indicating almost perfect agreement (κ = 0.90). In contrast, green coffee showed lower predictive performance (82.4%) and moderate agreement (κ = 0.55), reflecting the greater physicochemical complexity of this matrix. Importantly, the findings demonstrate that coffee quality can be reliably classified at the dry parchment stage, enabling early quality assessment without additional processing steps. This represents a significant advancement compared to previous studies, which have mainly focused on green or roasted coffee. Overall, these results highlight the potential of NIRS as a rapid, non-destructive, and objective tool for coffee quality assessment, with strong applicability in quality control and decision-making processes along the coffee production chain. Full article

(This article belongs to the Special Issue 30th Anniversary of Molecules—Recent Advances in Food Chemistry)

31 pages, 2065 KB

Open AccessReview

Plant-Derived Modulators of Tumor Metabolism as Novel, Efficacious, and Low-Toxicity Therapeutic Agents for Cancer Treatment

by Tania Mmapule Maphoso, Dakalo Portia Ramali, Thanyani Mulaudzi, Vinesh Maharaj, Cathryn Helena Stanford Driver and Botle Precious Damane

Molecules 2026, 31(9), 1394; https://doi.org/10.3390/molecules31091394 - 23 Apr 2026

Abstract

Metabolic reprogramming is a core hallmark of malignancy, enabling tumor cells to sustain rapid proliferation, evade immune elimination, and develop resistance to therapy. Although a wide range of plant-derived phytochemicals exhibit anticancer activity with comparatively low toxicity, their capacity to disrupt specific metabolic [...] Read more.

Metabolic reprogramming is a core hallmark of malignancy, enabling tumor cells to sustain rapid proliferation, evade immune elimination, and develop resistance to therapy. Although a wide range of plant-derived phytochemicals exhibit anticancer activity with comparatively low toxicity, their capacity to disrupt specific metabolic dependencies exploited by tumors has not been comprehensively synthesized. This review brings together current mechanistic evidence showing how major phytochemical classes, including polyphenols, terpenes and terpenoids, glucosinolates, and alkaloids, interfere with pathways central to tumor metabolic fitness, such as aerobic glycolysis, pentose phosphate pathway flux, mitochondrial substrate oxidation, glutamine dependence, and redox homeostasis. It further introduces a pathway-focused framework that links phytochemical mechanisms to quantifiable metabolic outcomes and highlights their potential to remodel the tumor microenvironment by altering nutrient competition, oxidative stress responses, and hypoxia-driven signaling. Key barriers such as poor systemic bioavailability, rapid metabolic degradation, and limited tissue penetration are assessed alongside emerging formulation and delivery strategies designed to enhance therapeutic exposure while preserving low-toxicity profiles. Mapping these mechanistic insights onto clinical development needs allows prioritization of specific phytochemical-metabolic pathway pairs with the strongest potential for translation. This positions plant-derived metabolic disruptors as promising candidates for next-generation, low-toxicity anticancer therapies that strategically exploit defined metabolic vulnerabilities. Full article

(This article belongs to the Special Issue Effect of Natural Products in the Cancer Therapy Mechanism—2nd Edition)

23 pages, 10847 KB

Open AccessArticle

Understanding the Antihyperglycemic Activity of Annona cherimola Leaves. An Edible and Medicinal Plant in Mexico: In Vivo and Ex-Vivo Studies

by Fernando Calzada, Yoseth L. Ruedaflores, Jessica Elena Mendieta-Wejebe, Jesica Ramírez-Santos, Miguel Valdes, Claudia Velázquez and Elizabeth Barbosa

Molecules 2026, 31(9), 1393; https://doi.org/10.3390/molecules31091393 - 23 Apr 2026

Abstract

Annona cherimola is a plant species widely used in Mexican traditional medicine, particularly in the management of diabetes. This study aimed to investigate the antihyperglycemic properties of the petroleum ether extract of A. cherimola leaves (PEEAcL), as well as to evaluate their effects [...] Read more.

Annona cherimola is a plant species widely used in Mexican traditional medicine, particularly in the management of diabetes. This study aimed to investigate the antihyperglycemic properties of the petroleum ether extract of A. cherimola leaves (PEEAcL), as well as to evaluate their effects on glycated hemoglobin and toxicity. In addition, the work was directed to determine its potential as an SGLT-1 and α-glucosidase inhibitor. The effect as a potential SGLT-1 and α-glucosidase inhibitor of PEEAcL was evaluated utilizing intestinal glucose absorption (IGA), oral glucose tolerance (OGT), oral sucrose tolerance (OST) and intestinal sucrose hydrolysis (ISH) tests. PEEAcL administered at doses of 200 mg/kg showed significant antihyperglycemic activity after 1 h of treatment, and the maximum effect was seen at 4 h in male and female diabetic mice. In the OST, OLT, and OGT tests, PEEAcL generated a reduction in the postprandial glucose peak at 2 h after the administration of a carbohydrate load, showing an effect comparable to that of acarbose and canagliflozin. In the IGA trial, PEEAcL significantly reduced glucose uptake in the small intestine. Similarly, in the ISH, PEEAcL recorded a significant reduction in glucose concentration in the external aqueous medium. Taken together, these results suggest that the antihyperglycemic effect of PEEAcL could be mediated, at least in part, by inhibition of SGLT-1 and the enzyme α-glucosidase. Full article

(This article belongs to the Special Issue Biological Evaluation of Plant Extracts, 2nd Edition)

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22 pages, 4296 KB

Open AccessArticle

Antibacterial Biofilms of Chitosan Incorporated with the Ethanolic Extract of the Stem Bark of Libidibia ferrea and Its Fractions

by Andreza Santos de Jesus, Aiane Nascimento Santana, Helena Carla Magalhães dos Reis, Giovanna Regina Gonzalez de Santana Wojnar, Vitor Hugo Migues, Arnaud Victor dos Santos, Madson de Godoi Pereira, Lourdes Cardoso de Souza Neta, Sandra Aparecida Alexandre Lucas and Rodrigo Lassarote Lavall

Molecules 2026, 31(9), 1392; https://doi.org/10.3390/molecules31091392 - 23 Apr 2026

Abstract

The high mortality rate from microbial infections underscores the need to discover new antimicrobials. This work produced antibacterial Chitosan biofilms with and without the incorporation of the ethanolic extract of Libidibia ferrea stem bark and its ethyl acetate and aqueous fractions. The extract [...] Read more.

The high mortality rate from microbial infections underscores the need to discover new antimicrobials. This work produced antibacterial Chitosan biofilms with and without the incorporation of the ethanolic extract of Libidibia ferrea stem bark and its ethyl acetate and aqueous fractions. The extract and fractions were subjected to FTIR and ¹H NMR analysis. The biofilms were characterized by FTIR, scanning electron microscopy, thermogravimetry, and differential scanning calorimetry analysis. The ¹H NMR and FTIR data, as well as the colorimetric quantification of total phenolics, demonstrated the presence of phenolic compounds. Staphylococcus aureus and Bacillus cereus were the most susceptible bacteria for Chitosan/L. ferrea biofilms and fractions (growth inhibition zones values in the range of 10.8 ± 0.1 to 14.0 ± 0.1 mm, and minimum inhibitory or bactericidal concentration, MIC or MBC values of the fractions were in the range of 125 to 250 µg mL⁻¹. Only the fractions inhibited Pseudomonas aeruginosa (MIC = 250 µg mL⁻¹). Chitosan/L. ferrea biofilms exhibited efficient interactions between chitosan functional groups and secondary metabolites, good thermal stability, and increased rigidity in mechanical tests. This study reinforces the pharmacological potential of biodegradable Chitosan/L. ferrea biofilms as antibacterial agents biofilms. Full article

(This article belongs to the Special Issue Chitosan-Based Materials for Pharmaceutical and Medical Applications)

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12 pages, 7245 KB

Open AccessReview

Thermodynamic Properties, Crystallization Kinetics and Crystal Morphology of Plutonium Oxalate Crystals: A Review

by Yunhai Huang, Yongxue Guo, Siwen Yuan, Guanchen Zhou, Lei Li, Xuefeng Hou, Dehui Wu, Hongxun Hao and Yantao Hu

Molecules 2026, 31(9), 1391; https://doi.org/10.3390/molecules31091391 - 23 Apr 2026

Abstract

As a key type of precursor material in the nuclear fuel cycle process, plutonium oxalate has long played a critical role in the purification and conversion of plutonium. Its crystallization behavior directly affects the subsequent production process and properties of plutonium oxide. This [...] Read more.

As a key type of precursor material in the nuclear fuel cycle process, plutonium oxalate has long played a critical role in the purification and conversion of plutonium. Its crystallization behavior directly affects the subsequent production process and properties of plutonium oxide. This review systematically summarizes the research progress of plutonium oxalate crystals in thermodynamics, crystallization kinetics, and crystal morphology. It introduces the structural characteristics of plutonium oxalate crystals, their solubility in nitric acid-oxalic acid mixed systems, and the thermodynamic properties such as the redox stability of plutonium oxalate crystals of different valence states. It also summarizes the nucleation, growth, and coprecipitation kinetics of plutonium oxalate crystals. The diversity of plutonium oxalate crystal morphologies and their influence on subsequent thermal decomposition are discussed. Full article

(This article belongs to the Special Issue Covalent and Noncovalent Interactions in Crystal Chemistry, 3rd Edition)

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26 pages, 1507 KB

Open AccessArticle

Transcriptomic Profiling Combined with Machine Learning and Mendelian Randomization Identifies Diagnostic Biomarkers and Immune Infiltration Patterns in Diabetic Kidney Disease

by Haiwen Liu, Qiang Fu and Jing Chen

Molecules 2026, 31(9), 1390; https://doi.org/10.3390/molecules31091390 - 23 Apr 2026

Abstract

Diabetic kidney disease (DKD) affects approximately 40% of patients with diabetes mellitus and remains a leading cause of end-stage renal disease worldwide. Early diagnosis and identification of therapeutic targets are critical for improving patient outcomes, yet reliable biomarkers are lacking. This study integrated [...] Read more.

Diabetic kidney disease (DKD) affects approximately 40% of patients with diabetes mellitus and remains a leading cause of end-stage renal disease worldwide. Early diagnosis and identification of therapeutic targets are critical for improving patient outcomes, yet reliable biomarkers are lacking. This study integrated transcriptomic data from the Gene Expression Omnibus (GEO) database (GSE96804, GSE30528, and GSE142025) with machine learning algorithms and Mendelian randomization (MR) to identify diagnostic biomarkers for DKD. Differentially expressed genes (DEGs) were identified and intersected with key modules from weighted gene co-expression network analysis (WGCNA). Four machine learning methods—least absolute shrinkage and selection operator (LASSO), random forest (RF), support vector machine-recursive feature elimination (SVM-RFE), and extreme gradient boosting (XGBoost)—were applied for feature selection. Five hub genes (SPP1, CD44, VCAM1, C3, and TIMP1) were identified at the intersection of these approaches. Two-sample MR analysis using eQTL data from the eQTLGen Consortium and kidney function GWAS from the CKDGen Consortium provided evidence supporting potential causal associations between SPP1, C3, and TIMP1 expression and estimated glomerular filtration rate decline. Immune infiltration analysis via CIBERSORT estimated elevated proportions of M1 macrophages and activated CD4

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memory T cells in DKD samples, with all five hub genes showing correlations with macrophage infiltration. A diagnostic model based on these five genes achieved a cross-validated area under the receiver operating characteristic curve (CV-AUC) of 0.938 in the discovery dataset and AUC values of 0.917 and 0.889 in two independent external validation cohorts. Drug–gene interaction analysis identified 10 candidate compounds targeting the hub genes. These findings provide a computational framework for identifying candidate diagnostic biomarkers and generating hypotheses regarding potential therapeutic targets for DKD; however, all results are derived from in silico analyses and require experimental validation—including qPCR, immunohistochemistry, and prospective clinical cohort studies—before clinical applicability can be established. Full article

19 pages, 26646 KB

Open AccessArticle

Zn-Doping Induced Morphological and Electronic Synergy in Co₃O₄ Nanorods for High-Performance Ethylbenzene Sensing

by Songlin Li, Haoling Wang, Peng Li, Pengfei Cheng, Jiajia Cai, Ruizhe Tian, Qunfeng Niu and Li Wang

Molecules 2026, 31(9), 1389; https://doi.org/10.3390/molecules31091389 - 23 Apr 2026

Abstract

In this study, Zn-doped Co₃O₄ nanorods and nanosheets with controlled Zn/Co molar ratios were synthesized via a hydrothermal strategy to clarify the respective roles of morphology and elemental doping in ethylbenzene sensing. The gas-sensing performance is strongly influenced by morphology, [...] Read more.

In this study, Zn-doped Co₃O₄ nanorods and nanosheets with controlled Zn/Co molar ratios were synthesized via a hydrothermal strategy to clarify the respective roles of morphology and elemental doping in ethylbenzene sensing. The gas-sensing performance is strongly influenced by morphology, and the radially oriented nanorod structure significantly enhances sensing response compared with nanosheet structures. Zn doping effectively enhances the gas-sensing performance of Co₃O₄. As a result, the optimized Zn-doped nanorod sensor exhibits high sensitivity to ethylbenzene, a low detection limit, rapid response and recovery, and excellent operational stability. Density functional theory calculations reveal that the predominantly exposed facets of the nanorod structure possess stronger adsorption affinity and pronounced charge transfer toward ethylbenzene, providing theoretical support for the morphology-dominated sensing behavior. At the same time, Zn incorporation further adjusts the band structure and surface reactivity. Overall, this work elucidates a morphology-dominated and doping-assisted enhancement mechanism, offering clear design principles for high-performance Co₃O₄-based ethylbenzene sensors. Full article

(This article belongs to the Special Issue Novel Functional Nanomaterials for Energy, Environmental and Sensing Applications)

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12 pages, 867 KB

Open AccessArticle

Ingenane Diterpenoids from Euphorbia peplus: Structure Elucidation and Autophagic Flux Activation Activity

by Jiajia Wan, Qingyun Lu, Zifei Xu, Xiaojiang Hao, Rongcan Luo and Yingtong Di

Molecules 2026, 31(9), 1388; https://doi.org/10.3390/molecules31091388 - 23 Apr 2026

Abstract

Autophagy dysfunction is implicated in the pathogenesis of Alzheimer’s disease (AD), and enhancing autophagic flux has been proposed as a potential strategy for addressing neurodegenerative diseases. To expand the structural diversity of ingenol esters and systematically evaluate their autophagic flux activation activity, a [...] Read more.

Autophagy dysfunction is implicated in the pathogenesis of Alzheimer’s disease (AD), and enhancing autophagic flux has been proposed as a potential strategy for addressing neurodegenerative diseases. To expand the structural diversity of ingenol esters and systematically evaluate their autophagic flux activation activity, a systematic phytochemical investigation of ingenane diterpenoids from Euphorbia peplus was conducted. A total of 13 ingenane-type compounds were isolated and identified, including two previously undescribed compounds, euphingenol A and B (1–2), together with 11 known analogs (3–13). Their structures were elucidated by extensive spectroscopic analyses (HRESIMS and NMR) and comparison with literature data. The compounds were evaluated for their bioactivity with flow cytometry in assays of autophagic flux in HM Cherry-GFP-LC3 (human microglia cells stably expressing the tandem monomeric mCherry-GFP-tagged LC3) cells. 17-O-benzoyl-20-deoxyingenol (3) significantly activated autophagic flux at concentrations of 10 μM and 40 μM, while euphingenol A (1) induced a dose-dependent increase, with structure-activity relationship analysis indicating that C-17 acylation enhances this bioactivity. These findings suggest that compound 3 warrants further investigation as a potential modulator of autophagic flux, possibly through binding to PKCδ (protein kinase C), with relevance to autophagy-related neurodegenerative conditions. Full article

(This article belongs to the Special Issue Anti-Cancer and Anti-Inflammatory Activity of Medicinal Plants)

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22 pages, 14576 KB

Open AccessArticle

Yam-Active Protein Protects Against Cyclophosphamide-Induced Testicular Injury by Suppressing Inflammatory Responses

by Jiahong Lu, Kaiwen Hao, Yuting Song, Jiaqi Fang, Boyuan Hu, Wei Liu, Ge Hui, Yunfei Xie and Yu Zhao

Molecules 2026, 31(9), 1387; https://doi.org/10.3390/molecules31091387 - 23 Apr 2026

Abstract

Chemotherapy-induced gonadotoxicity severely compromises male fertility, yet effective interventions remain limited. Building on our previous finding that yam protein (YP) modulates the gut-microbiota axis, this study investigated its direct protective role against cyclophosphamide (CTX)-induced testicular injury. Spectral analysis revealed a protein fraction (L-YP) [...] Read more.

Chemotherapy-induced gonadotoxicity severely compromises male fertility, yet effective interventions remain limited. Building on our previous finding that yam protein (YP) modulates the gut-microbiota axis, this study investigated its direct protective role against cyclophosphamide (CTX)-induced testicular injury. Spectral analysis revealed a protein fraction (L-YP) with strong intrinsic fluorescence and optimal cytoprotection against oxidative stress. Proteomic characterization revealed six dominant proteins (YP1–YP6). In vivo experiments demonstrated that L-YP upregulates the expression of tight junction proteins Occludin and ZO-1, restores hormone levels, and modulates inflammatory factors, thereby enhancing the integrity of the blood–testis barrier. Network pharmacology analysis and molecular docking predicted a potential binding affinity between key components such as YP2 and NF-κB p65, which may provide a structural basis for their regulatory role. Further validation at the gene level indicated that YP can improve the local testicular immune microenvironment by modulating the classical TLR4/MyD88/NF-κB inflammatory signaling pathway. These findings suggest that yam protein alleviates chemotherapy-induced testicular damage, potentially through barrier protection and anti-inflammatory mechanisms, indicating its promise as a dietary protective agent. Full article

(This article belongs to the Special Issue Nutritional Components of Non-Animal Origin Foods: Structure, Synthesis, Functions and Mechanisms)

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33 pages, 2757 KB

Open AccessReview

Bridging Two Worlds: Structural and Pharmacological Aspects of Natural Triterpenoid Dimers: Pristimerin-Pristimerin-Type Dimers

by Andrzej Günther and Barbara Bednarczyk-Cwynar

Molecules 2026, 31(9), 1386; https://doi.org/10.3390/molecules31091386 - 23 Apr 2026

Abstract

This review summarizes current knowledge on naturally occurring pristimerin-pristimerin triterpenoid dimers, a rare and structurally diverse class of secondary metabolites reported mainly from Celastraceae species. Known dimers are compiled with emphasis on botanical sources and key architectural features, including the variety of interunit [...] Read more.

This review summarizes current knowledge on naturally occurring pristimerin-pristimerin triterpenoid dimers, a rare and structurally diverse class of secondary metabolites reported mainly from Celastraceae species. Known dimers are compiled with emphasis on botanical sources and key architectural features, including the variety of interunit linkages, regio- and stereochemical diversity, and distinct isomeric forms (including atropisomerism). Major advances in structure elucidation and structural revisions are discussed, highlighting the role of modern spectroscopic tools—particularly 2D NMR methods and chiroptical techniques—in resolving connectivity and absolute configuration, and in correcting several earlier assignments. Proposed biosynthetic scenarios are outlined, focusing on the reactivity of the quinone-methide motif and its interconversion with 2,3-diketone forms, as well as (hetero) Diels-Alder-type processes; selected biomimetic studies are summarized as supportive evidence for these pathways. A critical overview of available biological data indicates that many pristimerin dimers display limited activity in common antimicrobial and cytotoxicity assays when compared with monomeric congeners, which may point to alternative ecological roles or storage/transport functions in planta. Finally, key knowledge gaps and future directions are identified, including improved isolation coverage, rigorous synthetic/biomimetic work, and broader pharmacological screening beyond standard panels. Full article

(This article belongs to the Special Issue Natural Products: Isolation, Analysis and Biological Activity, 2nd Edition)

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