Chemistry & Biodiversity最新文献

{"title":"Simulated Digestion and Fecal Fermentation Characteristics of Pumpkin Polysaccharide and the Anti-Inflammatory Activity of Its Fermentation Products.","authors":"Haizhao Song, Fangmin Chen, Qianqian Huang","doi":"10.1002/cbdv.202501823","DOIUrl":"https://doi.org/10.1002/cbdv.202501823","url":null,"abstract":"<p><p>Polysaccharides are recognized for their prebiotic effects and substantial impact on human health. This study aimed to investigate the digestion and fermentation properties of a purified pumpkin polysaccharide (PPS3) and its effects on gut microbiota. PPS3 maintained its molecular weight during simulated oral, gastric, and intestinal digestion, with no significant increase in reducing sugars or free monosaccharides, indicating strong resistance to enzymatic hydrolysis. During 48-h in vitro fermentation with human fecal microbiota, PPS3 was efficiently degraded, leading to a 66.7% decrease in reducing sugar content and a significant pH reduction compared to the blank control (fermentation medium without PPS3). Total short-chain fatty acid (SCFA) concentration increased by 24.29% in the PPS3 group (33.47 ± 0.99 mM) versus control (26.93 ± 0.80 mM). PPS3 selectively modulated gut microbiota composition by decreasing the Firmicutes to Bacteroidota ratio and enriching beneficial taxa. Additionally, a significant positive correlation was observed between SCFA production and specific bacterial strains. Notably, PPS3 fermentation supernatants significantly inhibited pro-inflammatory mediators TNF-α, IL-6, and nitric oxide (NO) while upregulating IL-10 in lipopolysaccharide (LPS)-stimulated RAW 264.7 macrophages. These findings demonstrate that PPS3 resists digestion, promotes beneficial microbial metabolism, and exerts anti-inflammatory effects, supporting its potential application as a functional prebiotic for gut and systemic health.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01823"},"PeriodicalIF":2.5,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145124336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A New Phenolic Compound With Antimicrobial Activity From Valeriana jatamansi Jones.","authors":"Liangrui Yang, Mingquan Yang, Lifu Wu, Fengmei Zhang, Yaxin Liu, Shengqi Zhang, Yinong Wang, Tian-Peng Yin, Le Cai","doi":"10.1002/cbdv.202501667","DOIUrl":"https://doi.org/10.1002/cbdv.202501667","url":null,"abstract":"<p><p>Natural products have long been regarded as an important source of lead compounds for innovative drugs due to their unique structural diversity and biological activities. The rhizomes of Valeriana jatamansi Jones (Valerianaceae), a plant incorporated in the Chinese materia medica, have been widely employed in southwestern China to treat diarrhoea, infections, and anxiety. To further explore its active ingredients, in the present study, a phytochemical investigations of V. jatamansi, resulted in the identification of a novel olivetolic acid analog, jatamanine (1), accompanied by sixteen previously reported compounds (2-17): β-sitosterol (2), β-sitostenone (3), deacylbaldrinal (4), 11-ethoxyviburtinal (5), baldrinal (6), jatamanin A (7), 1,5-dihydroxy-3,8-epoxyvalechlorine A (8), chlorovaltrate A (9), desoxidodidrovaltrate (10), valeriananoid C (11), vanillin (12), vanillic acid (13), p-hydroxybenzaldehyde (14), coniferaldehyde (15), scopoletin (16), and 3-methyl-2-(3-methyl-1-oxobutoxy)butanoic acid (17). Structural elucidation was accomplished by detailed spectroscopic analysis. Compounds 1, 3, 12, 15, and 17 were identified as unreported constituents of this plant. Significantly, the nuclear magnetic resonance spectral information of 17 is newly reported in this work. Antimicrobial screening results indicated that compound 1 possessed substantial inhibitory activity, exhibiting minimum inhibitory concentration values of 4 mg/L against both Escherichia coli and Candida albicans, while showing 8 mg/L toward Bacillus subtilis and 16 mg/L against Staphylococcus aureus.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01667"},"PeriodicalIF":2.5,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145102670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Neuroprotective Role of Albizia lebbeck Leaves Against Cisplatin-Induced Neuropathic Pain via Modulating NF-κB Signalling Pathway.","authors":"Sk Irfan, Sourav Ghosh, Monosiz Rahaman, Biswajit Basu, Bhupendra Prajapati","doi":"10.1002/cbdv.202501656","DOIUrl":"https://doi.org/10.1002/cbdv.202501656","url":null,"abstract":"<p><p>This study aimed to evaluate the neuroprotective potential of Albizia lebbeck leaves extract (ALLE) against chemotherapy-induced peripheral neuropathy (CIPN). Ethanol-extracted ALLEs were analysed using GC-MS to identify major phytoconstituents. Thunbergol, lupenone and squalene were identified as key bioactive compounds. ADMET profiling using SwissADME and pkCSM revealed favourable pharmacokinetic and safety profiles, particularly for thunbergol and lupenone. Network pharmacology analysis indicated potential modulation of the NF-κB signalling pathway, a key mediator in neuroinflammation. Molecular docking and dynamic simulations confirmed strong binding affinity and stability of active compounds with target proteins. An in vivo CIPN model was established in mice to validate these findings. Animals were administered ALLEs (200 and 400 mg/kg, po) and compared with a standard group receiving gabapentin (100 mg/kg, po). Behavioural assessments (tail flick, cold allodynia and hot plate tests) significantly reduced neuropathic pain symptoms. Biochemical assays showed decreased levels of inflammatory cytokines (TNF-α, IL-1β and IL-6), and histopathological analysis of sciatic nerves revealed reduced inflammation and preserved axonal integrity. In conclusion, ALLEs exhibits significant neuroprotective effects against cisplatin-induced neuropathic pain, primarily through modulation of the NF-κB pathway. These findings support further exploration of A. lebbeck as a natural therapeutic candidate for CIPN management.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01656"},"PeriodicalIF":2.5,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145091227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Functional Properties of the Hydroethanolic Extracts and Main Phenolics of Lactarius indigo and Amanita jacksonii: Millenary Mushrooms Consumed in the Northeastern Highlands of Puebla, Mexico.","authors":"Yesenia Pacheco-Hernández, Edmundo Lozoya-Gloria, Maricruz Rangel-Galván, Clemente Mosso-González, Nemesio Villa-Ruano","doi":"10.1002/cbdv.202502316","DOIUrl":"https://doi.org/10.1002/cbdv.202502316","url":null,"abstract":"<p><p>Herein, we report on the nutraceutical properties of the edible mushrooms Lactarius indigo and Amanita jacksonii consumed in the Northeastern Highlands of Puebla, Mexico. According to HPLC-DAD/MS analysis, the hydroethanolic extracts of L. indigo contained seven phenolics with protocatechuic acid (PCA; 52.9 mg/100 g DW) as the major metabolite, whereas that of A. jacksonii contained nine phenolics with p-hydroxybenzoic acid (HBA) as the main compound (47.3 mg/100 g DW). The L. indigo extract and PCA efficiently inhibited human HMG-CoA reductase (IC₅₀, 85.6 and 71.9 µg/mL, respectively) and ornithine decarboxylase (IC₅₀, 35.7 and 48.5 µg/mL, respectively) through mixed and competitive mechanisms of action. The hypocholesterolemic and antiproliferative effects of these natural agents were endorsed on ICR mice subjected to a hypercaloric diet and through DLD-1 cell viability assessment, respectively. The A. jacksonii extract and HBA exerted a potent inhibition on human pancreatic lipase (IC₅₀, 58.7 and 88.1 µg/mL, respectively) through mixed and noncompetitive mechanisms, respectively. The anti-hypertriglyceridemic activity of the latter agents was demonstrated in ICR mice subjected to a high-fat diet during the postprandial and interdigestive situations. The present investigation validates that the functional properties of the studied mushrooms are related to their phenolic content.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e02316"},"PeriodicalIF":2.5,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145091280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phenolic Compounds, Antioxidant Capacity, and DNA-Protective Properties of Onopordum carduchorum Flower Extracts.","authors":"Feyza Dağlı, Ali Çapan, İbrahim Halil Kılıç","doi":"10.1002/cbdv.202500791","DOIUrl":"https://doi.org/10.1002/cbdv.202500791","url":null,"abstract":"<p><p>This study presents the first comprehensive report on the phenolic composition, antioxidant activities, antimicrobial properties, and DNA protection potential of methanol and water extracts from flower parts of Onopordum carduchorum collected in the Gaziantep region of Turkey. In quantitative chromatographic analysis, bioactive compounds such as chlorogenic acid, 4-hydroxybenzoic acid, syringic acid, pinoresinol, protocatechuic acid, caffeic acid, and apigenin were detected in both extracts, with a total of 22 phenolic compounds found. While the total phenolic content was higher in the aqueous extract (35.41 mg GAE/g), the methanol extract showed a higher flavonoid content (13.80 mg RE/g) (p < 0.05). The aqueous extract exhibited significant antioxidant activity in DPPH, ABTS, FRAP, CUPRAC, metal chelation, and phosphomolybdenum tests, showing lower IC₅₀ and EC₅₀ values compared to the methanol extract (p < 0.05). In contrast, the methanol extract showed relatively weaker antioxidant potential with higher IC₅₀ and EC₅₀ values in all analyses. Both extracts showed protective effects on DNA and provided significant protection against UV radiation. In contrast, no antimicrobial activity was observed against the tested strains. This study presents the first report on O. carduchorum flowers and provides baseline data to explore their phenolic profiles, antioxidant, and UV-protective potential.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00791"},"PeriodicalIF":2.5,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145102789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unrevealing the Wound Healing Involvement of TGF-β/VEGF Signaling of Tamarix Honey-Derived Chlorogenic Acid in ¹H NMR Metabolomics, In Vivo, and In Silico Studies.","authors":"Hanan Aati, Sultan Y Aati, Mohammad A Khanfar, Hebatallah S Bahr, Asmaa T Ali, Mostafa E Rateb, Hossam M Hassan, Mostafa A Darwish","doi":"10.1002/cbdv.202501049","DOIUrl":"https://doi.org/10.1002/cbdv.202501049","url":null,"abstract":"<p><p>Tamarix sp., often known as tamarisk, is a wide genus of flowering plants that reduce inflammation and cure wounds. In addition, using honey for wound therapy and care dates back thousands of years. Herein, we aimed to assess the wound healing potential of Saudi Tamarix honey (STH) metabolites in vivo, and support our hypothesis through in silico studies. Using an excision wound model, the possibility of Tamarix honey for in vivo wound healing was investigated via examining its effects on molecular targets involved in wound healing, including TGF-β, VEGF, matrix metalloproteinase-1 (MMP-1), TNF-α, and IL-1β. In addition, physicochemical properties were examined, and ¹H NMR based metabolomics technique was employed to identify STH chemical metabolites. Results revealed that Tamarix honey had a substantial impact on wound closure rate, increased levels of TGF-β and VEGF, and markedly decreased the gene expression of MMP-1, TNF-α, and IL-1β compared to the group treated with topical MEBO ointment. Biochemical and histological studies corroborated the phenotypic results. Furthermore, the effect of Tamarix honey on the redox state of wounds was investigated. On the other hand, the physical and chemical properties of STH demonstrated that it possesses moisture content 14.60%, glucose 33.7%, fructose 37.9%, sucrose 5.0%, pH 5.0, hydroxymethylfurfural (HMF) 15.40 mg/kg, and diastase enzyme 17.6 Goth scale Min, all of which that attest to its superior quality and compliance with both national and international requirements. ¹H NMR based metabolomics analysis revealed thirteen metabolites, mainly flavonoids. All Tamarix honey-derived flavonoids demonstrated high target probability against two wound healing-related targets, namely, glycogen synthase kinase-3β (GSK-3β) and NADPH oxidase 4 (NOX4). Alternatively, Tamarix honey-derived chlorogenic acid showed a high probability of targeting MMP-2, which was verified by molecular docking and molecular dynamics simulation (MDS). Our study highlights the potential of Tamarix honey in wound repair by revealing the most likely signaling pathway utilizing in silico and gene expression analysis.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01049"},"PeriodicalIF":2.5,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145091260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergy Between Silver Nanoparticles and Allium cepa Extract: A New Era in Antifungal Treatments.","authors":"Giselle Hidalgo Márquez, Rosalba Patiño-Herrera, Humberto Ramírez Medina, Daniela Salado-Leza, José F Louvier-Hernández, Elías Pérez","doi":"10.1002/cbdv.202500675","DOIUrl":"https://doi.org/10.1002/cbdv.202500675","url":null,"abstract":"<p><p>An eco-friendly and biocompatible onion (Allium cepa) extract is proposed as a support for silver nanoparticles (AgNPs) to develop a highly effective antifungal agent against Trichophyton mentagrophytes at low concentrations. AgNPs with an average diameter of 16 ± 10 nm were successfully synthesized, achieving complete (100%) fungal inhibition at a concentration of 0.016 mg/mL. Ac_ext (A. cepa extract) was obtained, exhibiting a minimum inhibitory concentration (MIC) of 4.71 mg/mL and demonstrating complete fungal inhibition. The antifungal activity of AgNPs and Ac_ext was evaluated, revealing that nanotechnology outperforms plant extracts, yielding promising results that suggest a safe alternative for antifungal treatments. To enhance antifungal efficacy, Ac_ext was functionalized with AgNPs, yielding Ac_ext-AgNPs. Using an Ac_ext concentration of 0.64 mg/mL (75% below its MIC) and AgNPs at 0.0109 mg/mL (32% below its MIC), 97.92% inhibition of T. mentagrophytes was achieved. The synergistic interaction between Ac_ext and AgNPs enabled potent antifungal activity at sub-MIC concentrations of both components, highlighting their potential as an innovative and efficient antifungal treatment.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00675"},"PeriodicalIF":2.5,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145091287","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Developmental Stage-Wise Phytochemical Characterization and Biological Evaluation of Saponin-Enriched Fractions From Trillium govanianum Rhizomes.","authors":"Surendra Singh Bisht, Aman Bisht, Neha Jaiswal, Awanish Kumar, Prithvi Pal Singh, Upendra Sharma, Maneesh S Bhandari, Rajendra K Meena","doi":"10.1002/cbdv.202501354","DOIUrl":"https://doi.org/10.1002/cbdv.202501354","url":null,"abstract":"<p><p>Identification and quantification of bioactive compounds in medicinal plants like Trillium govanianum are crucial for ensuring consistent bio-efficacy. In this study, a total of 16 chemical entities were identified from T. govanianum for the first time through UHPLC-QToF-MS/MS-based analysis. Phytochemicals from juvenile, young, and mature rhizomes were further fractionated using n-hexane, ethyl acetate, n-butanol, and water solvents. Solvent-specific variation was observed in the yields of fractionated phytochemicals, which ranged from 0.45% to 0.64% in ethyl acetate, 1.87% to 4.91% in n-butanol, and 7.36% to 9.52% in water. Notably, UHPLC-ELSD quantification revealed that the ethyl acetate fraction contained 0.589-0.876 mg g^-1 of specific saponins, with the highest dioscin content (0.470-0.812 mg g^-1) observed in young rhizomes. n-Butanol fraction yielded 7.53-30.75 mg g^-1 of saponins, predominantly containing protodioscin (6.28-27.76 mg g^-1). In silico pharmacological profiling indicated strong antifungal (0.784) and antibacterial (0.602) activities of protodioscin. The crude extract showed a minimum inhibitory concentration (MIC) of 16 µg mL^-1 against Candida albicans. Among the fractionated phytochemicals, the ethyl acetate fraction showed the highest antifungal activity, with an MIC of 64 µg mL^-1. These findings highlight the significance of both the type and concentration of bioactive compounds in T. govanianum and are critical for optimizing its therapeutic applications.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01354"},"PeriodicalIF":2.5,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145091299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Antifungal Metabolites Produced by the Coculture of Clonostachys rosea VDGF806 and Alternaria brassicicola.","authors":"Wei-Hua Wang, Xu-Lu Luo, Xu-Jie Qin, Jian-Dong Tang, Si-Da Xie, Kai-Ze Shen, Guo-Lei Zhu, Ping Zhao","doi":"10.1002/cbdv.202502391","DOIUrl":"https://doi.org/10.1002/cbdv.202502391","url":null,"abstract":"<p><p>Co-culturing the endophytic fungus Clonostachys rosea VDGF806 from Vaccinium dunalianum Wight with Alternaria brassicicola on solid rice medium resulted in the production of two new compounds, altenarizine C (1) and clonbrasterol A (2), along with three known ones (3-5). Their structures were identified based on extensive spectroscopic analyses and electronic circular dichroism experiments. The isolated compounds were evaluated for in vitro antifungal activities against five phytopathogenic fungi (Fusarium oxysporum, Alternaria brassicae, F. solani, Botrytis cinerea, and F. graminearum). Clonbrasterol A (2) and nafuredin (3) showed antifungal activity, with minimum inhibitory concentration (MIC) values of 7.8-62.5 µg/mL. In comparison, the positive controls thiabendazole and carbendazim had MIC values of 0.98-3.9 and 1.95-3.9 µg/mL, respectively. Molecular docking analysis suggests that clonbrasterol A (2) targets CYP51, while nafuredin (3) inhibits fatty acid synthase to exert antifungal activity. These findings validate fungal co-cultivation as an effective strategy for discovering novel bioactive metabolites.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e02391"},"PeriodicalIF":2.5,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145091253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An Integrated Systematic Study Combining GC-MS, HPLC, Molecular Docking, and MD Simulation to Explore the Potential of Nothapodytes nimmoniana (J. Graham) Mabb. for the Management of PCOS.","authors":"Rubina Ahmed, Raihana Yashmin, Jogen Chandra Kalita, Himakshi Sarma, Akan Das","doi":"10.1002/cbdv.202500877","DOIUrl":"https://doi.org/10.1002/cbdv.202500877","url":null,"abstract":"<p><p>Polycystic ovary syndrome (PCOS) is a complex endocrine disorder characterized by hormonal imbalance, insulin resistance, and chronic inflammation, often leading to infertility and metabolic complications. This study explores the therapeutic potential of Nothapodytes nimmoniana, an ethnobotanically significant plant, for PCOS management. Methanolic leaf extracts of the plant were analyzed using GC-MS and HPLC, revealing the presence of several bioactive compounds, including vitamins D and E. These vitamins are well-documented for their roles in improving insulin sensitivity, regulating hormonal levels, and reducing oxidative stress, making them valuable in alleviating PCOS symptoms. Through virtual screening and molecular docking, 4,4,5,8-tetramethyl-2,3-dihydrochromen-2-ol was identified as a promising candidate with strong binding affinities to tumor necrosis factor-alpha (TNF-α) and human estrogenic receptor-α (hER-α), two key proteins implicated in PCOS pathogenesis. Molecular dynamics simulations further confirmed the stability and favorable interactions of this compound with the target proteins, indicating its potential as a lead molecule for drug development. The study highlights N. nimmoniana's pharmacological significance, emphasizing its anti-inflammatory, antioxidant, and therapeutic properties. Integrating computational and experimental approaches, it provides a foundation for PCOS treatment. Future in vivo and clinical studies are needed to validate its efficacy and safety, promoting plant-derived compounds for innovative, sustainable therapies.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00877"},"PeriodicalIF":2.5,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145091275","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}