{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T14:08:26Z","timestamp":1787062106248,"version":"build-2736575974"},"reference-count":57,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2025,9,19]],"date-time":"2025-09-19T00:00:00Z","timestamp":1758240000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,9,19]],"date-time":"2025-09-19T00:00:00Z","timestamp":1758240000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2025,12]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    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\n                    <jats:italic>Nothapodytes nimmoniana<\/jats:italic>\n                    , an ethnobotanically significant plant, for PCOS management. Methanolic leaf extracts of the plant were analyzed using GC\u2013MS and HPLC, revealing the presence of several bioactive compounds, including vitamins D and E. These vitamins are well\u2010documented 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\u2010tetramethyl\u20102,3\u2010dihydrochromen\u20102\u2010ol was identified as a promising candidate with strong binding affinities to tumor necrosis factor\u2010alpha (TNF\u2010\u03b1) and human estrogenic receptor\u2010\u03b1 (hER\u2010\u03b1), 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                    <jats:italic>N. nimmoniana's<\/jats:italic>\n                    pharmacological significance, emphasizing its anti\u2010inflammatory, 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\u2010derived compounds for innovative, sustainable therapies.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202500877","type":"journal-article","created":{"date-parts":[[2025,9,19]],"date-time":"2025-09-19T16:21:46Z","timestamp":1758298906000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["An Integrated Systematic Study Combining GC\u2013MS, HPLC, Molecular Docking, and MD Simulation to Explore the Potential of\n                    <i>Nothapodytes nimmoniana<\/i>\n                    (J. Graham) Mabb. for the Management of PCOS"],"prefix":"10.1002","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-2864-458X","authenticated-orcid":false,"given":"Rubina","family":"Ahmed","sequence":"first","affiliation":[{"name":"Department of Zoology Gauhati University  Guwahati Assam India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Raihana","family":"Yashmin","sequence":"additional","affiliation":[{"name":"Department of Zoology Gauhati University  Guwahati Assam India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jogen Chandra","family":"Kalita","sequence":"additional","affiliation":[{"name":"Department of Zoology Gauhati University  Guwahati Assam India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Himakshi","family":"Sarma","sequence":"additional","affiliation":[{"name":"AGT Biosciences (OPC) [P] Limited Guwahati Biotech Park  Guwahati Assam India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7516-6721","authenticated-orcid":false,"given":"Akan","family":"Das","sequence":"additional","affiliation":[{"name":"AGT Biosciences (OPC) [P] Limited Guwahati Biotech Park  Guwahati Assam India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,9,19]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.3390\/antiox13040392"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10815-022-02625-7"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.22270\/ajprd.v8i4.76"},{"issue":"1","key":"e_1_2_10_5_1","first-page":"3","article-title":"Rural\u2010Urban Comparison of Polycystic Ovary Syndrome in Assam, India: A Hospital Based Cross\u2010Sectional Study","volume":"22","author":"Das C.","year":"2023","journal-title":"Online Journal of Health and Allied Sciences"},{"key":"e_1_2_10_6_1","volume-title":"Encyclopedia of Genetics, Genomics, Proteomics and Informatics","author":"Rasquin L. I.","year":"2022"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1210\/JS.2019\u201000078"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1177\/1745505717731971"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.7570\/jomes21043"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1097\/MS9.0000000000000879"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.4314\/ahs.v20i4.45"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2023.e14291"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.3390\/biomedicines12030560"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598\u2010024\u201053958\u20105"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.3390\/cells10020459"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1186\/1472-6882-14-511"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.2478\/hepo\u20102013\u20100006"},{"issue":"03","key":"e_1_2_10_18_1","first-page":"1727","article-title":"Review of Pharmacological Aspects of Nothapodytes nimmoniana Species","volume":"7","author":"Durga B.","year":"2020","journal-title":"European Journal of Molecular and Clinical Medicine"},{"key":"e_1_2_10_19_1","first-page":"10","article-title":"Rediscovery of an Endangered Plant Nothapodytes nimmoniana (J. Graham) Mabberly From Tinsukia District, Assam","volume":"4","author":"Sarma J.","year":"2013","journal-title":"NeBio"},{"key":"e_1_2_10_20_1","first-page":"127","article-title":"Endophyte Fungal Diversity in Nothapodytes nimmoniana Along Its Distributional Gradient in the Western Ghats, India: Are Camptothecine (Anticancer Alkaloid) Producing Endophytes Restricted to Specific Clades?","volume":"109","author":"Shweta S.","year":"2015","journal-title":"Current Science"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcab.2022.102365"},{"key":"e_1_2_10_22_1","unstructured":"S.Thakur \u201cIndia: Plant With Anti\u2010Cancer Property Rediscovered \u201dAssam Tribune 2010 http:\/\/quintaisimortais.blogspot.com\/2012\/09\/plant\u2010with\u2010anti\u2010cancer\u2010property.html."},{"key":"e_1_2_10_23_1","first-page":"43","article-title":"Qualitative and Quantitative Evaluation of Secondary Metabolites of Different Plant Extracts of Nothapodytes Foetida (Wight) Sleumer","volume":"16","author":"Bai D. S.","year":"2021","journal-title":"World Scientific News"},{"issue":"4","key":"e_1_2_10_24_1","first-page":"352","article-title":"The Effect of Curcumin on TNF\u2010\u03b1, IL\u20106 and CRP Expression in a Model of Polycystic Ovary Syndrome as an Inflammation State","volume":"18","author":"Mohammadi S.","year":"2017","journal-title":"Journal of Reproduction & Infertility"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.steroids.2011.12.003"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1186\/s43043-023-00158-2"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.3389\/fcell.2024.1395331"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.1385\/1-59259-955-9:269"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.1186\/s43088-022-00311-2"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.3791\/3064"},{"key":"e_1_2_10_31_1","doi-asserted-by":"publisher","DOI":"10.1186\/1758\u20102946\u20103\u201033"},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"e_1_2_10_33_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"e_1_2_10_34_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20291"},{"key":"e_1_2_10_35_1","doi-asserted-by":"publisher","DOI":"10.1038\/NMETH.4067"},{"key":"e_1_2_10_36_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01053"},{"key":"e_1_2_10_37_1","doi-asserted-by":"publisher","DOI":"10.1007\/S00214\u2010009\u20100590\u20104"},{"key":"e_1_2_10_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/0010\u20104655(95)00042\u2010E"},{"key":"e_1_2_10_39_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096\u2010987X(199709)18:12<1463::AID\u2010JCC4>3.0.CO;2\u2010H"},{"key":"e_1_2_10_40_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"e_1_2_10_41_1","doi-asserted-by":"publisher","DOI":"10.1002\/JCC.540130805"},{"key":"e_1_2_10_42_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci500020m"},{"key":"e_1_2_10_43_1","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340170408"},{"key":"e_1_2_10_44_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2945165"},{"issue":"5","key":"e_1_2_10_45_1","first-page":"1649","article-title":"Phytochemical Studies on Seed and Leaf Extracts of Solanum torvum SW","volume":"5","author":"Khatoon N.","year":"2015","journal-title":"Indo American Journal of Pharmaceutical Research"},{"key":"e_1_2_10_46_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2024.e40211"},{"key":"e_1_2_10_47_1","doi-asserted-by":"publisher","DOI":"10.1210\/jc.2015\u20104352"},{"key":"e_1_2_10_48_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12905\u2010020\u201000930\u2010w"},{"key":"e_1_2_10_49_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598\u2010022\u201009082\u20103"},{"key":"e_1_2_10_50_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.metabol.2011.03.002"},{"key":"e_1_2_10_51_1","doi-asserted-by":"publisher","DOI":"10.1002\/14651858.CD002249.pub4"},{"key":"e_1_2_10_52_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules29235760"},{"key":"e_1_2_10_53_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.imu.2022.101073"},{"key":"e_1_2_10_54_1","doi-asserted-by":"crossref","unstructured":"M. T.Raza A.Dey andM. B. H.Limon \u201cVirtual Screening and Identification of Plant\u2010Based Novel Inhibitors of Cyp17a1 in the Treatment of Polycystic Ovarian Syndrome (PCOS) \u201dpreprint SSRN 2024 https:\/\/doi.org\/10.2139\/ssrn.4878157.","DOI":"10.2139\/ssrn.4878157"},{"key":"e_1_2_10_55_1","doi-asserted-by":"publisher","DOI":"10.1007\/s13237\u2010022\u201000405\u20103"},{"key":"e_1_2_10_56_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jacl.2015.04.003"},{"key":"e_1_2_10_57_1","doi-asserted-by":"publisher","DOI":"10.3389\/fnut.2025.1520695"},{"key":"e_1_2_10_58_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2020.00362"}],"container-title":["Chemistry &amp; Biodiversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cbdv.202500877","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/cbdv.202500877","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cbdv.202500877","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,3,14]],"date-time":"2026-03-14T11:53:15Z","timestamp":1773489195000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/cbdv.202500877"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,9,19]]},"references-count":57,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2025,12]]}},"alternative-id":["10.1002\/cbdv.202500877"],"URL":"https:\/\/doi.org\/10.1002\/cbdv.202500877","archive":["Portico"],"relation":{},"ISSN":["1612-1872","1612-1880"],"issn-type":[{"value":"1612-1872","type":"print"},{"value":"1612-1880","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,9,19]]},"assertion":[{"value":"2025-03-12","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-08-30","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-09-19","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e00877"}}