{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,24]],"date-time":"2026-10-24T11:42:31Z","timestamp":1792842151676,"version":"4.5.0"},"reference-count":35,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2026,4,24]],"date-time":"2026-04-24T00:00:00Z","timestamp":1776988800000},"content-version":"vor","delay-in-days":23,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"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":[[2026,4]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Polycystic ovarian syndrome (PCOS) is a complex endocrine disorder affecting 8%\u201313% of women of reproductive age. Although\n                    <jats:italic>Nigella sativa<\/jats:italic>\n                    (NS) has been traditionally used for PCOS management, its molecular mechanisms are not fully characterized. This study employed network pharmacology, molecular docking, and molecular dynamics (MD) simulations to identify the key targets and pathways associated with NS bioactives. Venn analysis identified 53 common genes shared between NS\u2010derived phytochemicals and PCOS\u2010associated targets. KEGG and Reactome enrichment revealed 15 significantly enriched pathways (\n                    <jats:italic>p<\/jats:italic>\n                    &lt; 0.05), including ovarian steroidogenesis, insulin resistance, androgen signaling, and inflammatory pathways. Five critical PCOS\u2010related proteins (CYP19A1, CYP11A1, AR, ESR1, and HSD17B1) were selected for docking with major NS phytochemicals. Docking revealed strong binding affinities, with thymoquinone showing the highest binding scores of \u22128.2\u00a0kcal\/mol (CYP11A1), \u22127.6\u00a0kcal\/mol (CYP19A1), and \u22127.1\u00a0kcal\/mol (AR). MD simulation\u2013based flexibility analysis showed that the CYP11A1\u2013thymoquinone complex exhibited higher residue mobility, with RMSF values indicating greater flexibility in the ligand\u2010interacting regions compared to other complexes. These findings suggest that\n                    <jats:italic>NS<\/jats:italic>\n                    exerts therapeutic potential in PCOS through multi\u2010target modulation of steroidogenic enzymes and hormonal pathways, providing a molecular foundation for future experimental validation.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202502535","type":"journal-article","created":{"date-parts":[[2026,4,24]],"date-time":"2026-04-24T07:05:08Z","timestamp":1777014308000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Network Pharmacology Integrated Molecular Docking Analysis Identifies Potential Bioactive Compounds in\n                    <i>Nigella sativa<\/i>\n                    Against Polycystic Ovary Syndrome"],"prefix":"10.1002","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9663-8874","authenticated-orcid":false,"given":"Mosleh Mohammad","family":"Abomughaid","sequence":"first","affiliation":[{"name":"Medical Laboratory Sciences Department College of Applied Medical Sciences University of Bisha  Bisha Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,4,24]]},"reference":[{"key":"e_1_2_13_2_1","doi-asserted-by":"publisher","DOI":"10.53346\/wjapmr.2024.7.1.0041"},{"key":"e_1_2_13_3_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms23020583"},{"key":"e_1_2_13_4_1","first-page":"57","article-title":"Herbal Plants Used in the Treatment of PCOS\u2010A Comprehensive Review","volume":"15","author":"Singh R.","year":"2024","journal-title":"International Journal of Pharma Professional's Research"},{"key":"e_1_2_13_5_1","doi-asserted-by":"publisher","DOI":"10.51847\/JPYC23upDU"},{"key":"e_1_2_13_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2025.142182"},{"key":"e_1_2_13_7_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13048-025-01634-1"},{"key":"e_1_2_13_8_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13048-024-01460-x"},{"key":"e_1_2_13_9_1","doi-asserted-by":"publisher","DOI":"10.1007\/s40199\u2010019\u201000312\u20100"},{"key":"e_1_2_13_10_1","doi-asserted-by":"publisher","DOI":"10.3389\/fnut.2025.1592423"},{"key":"e_1_2_13_11_1","doi-asserted-by":"publisher","DOI":"10.3390\/ph17050617"},{"key":"e_1_2_13_12_1","doi-asserted-by":"publisher","DOI":"10.22159\/ijap.2024v16i6.51718"},{"key":"e_1_2_13_13_1","doi-asserted-by":"publisher","DOI":"10.1210\/jc.2005-2430"},{"key":"e_1_2_13_14_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrdp.2016.57"},{"key":"e_1_2_13_15_1","doi-asserted-by":"publisher","DOI":"10.1080\/14656566.2022.2108702"},{"key":"e_1_2_13_16_1","doi-asserted-by":"publisher","DOI":"10.3831\/KPI.2023.26.1.1"},{"key":"e_1_2_13_17_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2022.874914"},{"key":"e_1_2_13_18_1","doi-asserted-by":"publisher","DOI":"10.1210\/endocr\/bqaa015"},{"key":"e_1_2_13_19_1","doi-asserted-by":"publisher","DOI":"10.1155\/2014\/719050"},{"key":"e_1_2_13_20_1","first-page":"4716","article-title":"Assessing the Effect of Processed Nigella Sativa on Oligomenorrhea and Amenorrhea in Patients With Polycystic Ovarian Syndrome: A Pilot Study","volume":"9","author":"Naeimi S. 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