{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,14]],"date-time":"2026-08-14T07:26:39Z","timestamp":1786692399852,"version":"build-2736575974"},"reference-count":28,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T00:00:00Z","timestamp":1786320000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T00:00:00Z","timestamp":1786320000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/100019305","name":"Manipal Academy of Higher Education","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100019305","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["analyticalsciencejournals.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Biomedical Chromatography"],"published-print":{"date-parts":[[2026,9]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Polycystic ovary syndrome (PCOS) is a hormonal disorder marked by irregular menstrual cycles, elevated androgen levels, ovarian cysts, hirsutism, acne and other symptoms. While conventional medications such as Metformin and Spironolactone are commonly prescribed, they are often associated with undesirable side effects. As a result, there is growing interest in alternative treatments, particularly those involving medicinal plants.\n                    <jats:styled-content style=\"fixed-case\">\n                      <jats:italic>Vitex negundo<\/jats:italic>\n                    <\/jats:styled-content>\n                    L., a member of the Lamiaceae family, has demonstrated promising therapeutic effects against PCOS. However, its precise molecular mechanism of action remains unclear. To explore this, we conducted an untargeted metabolomics analysis using UPLC\u2010MS\/MS to identify bioactive compounds, followed by network pharmacology to elucidate potential mechanisms. Metabolite fingerprinting revealed 186 metabolites, among which 122 were identified as secondary metabolites. Network pharmacology analysis uncovered 910 potential targets associated with the identified compounds and 297 known PCOS\u2010related disease targets, with 50 overlapping targets between the two datasets. Key hub targets identified included P53, ESR1, AKT1, STAT3, CTNNB1, ERBB2, BCL2, EGFR, MTOR and IL6. Furthermore, molecular docking highlighted several bioactive constituents\u2014syringin, 4\u2010(3,4\u2010dihydroxyphenyl)\u20106,7\u2010dihydroxynaphthalene\u20102\u2010carboxylic acid, and Isovitexin\u2014as potential lead compounds for PCOS treatment. Further evaluation of lead compounds can be conducted through in\u00a0vitro and in\u00a0vivo studies.\n                  <\/jats:p>","DOI":"10.1002\/bmc.70592","type":"journal-article","created":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T23:17:56Z","timestamp":1786403876000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Elucidating the Molecular Mechanisms of\n                    <scp>\n                      <i>Vitex negundo<\/i>\n                    <\/scp>\n                    L. in Polycystic Ovary Syndrome via Metabolomics\u2010Driven Network Pharmacology"],"prefix":"10.1002","volume":"40","author":[{"given":"Nishmitha R.","family":"Poojary","sequence":"first","affiliation":[{"name":"Department of Biotechnology, Manipal School of Life Sciences Manipal Academy of Higher Education  Manipal Karnataka India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Neeharika Narisepalli","family":"Venkatasai","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Manipal School of Life Sciences Manipal Academy of Higher Education  Manipal Karnataka India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kannath U.","family":"Sanjay","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Manipal School of Life Sciences Manipal Academy of Higher Education  Manipal Karnataka India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Supraja M.","family":"Kodanch","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Manipal School of Life Sciences Manipal Academy of Higher Education  Manipal Karnataka India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7159-0560","authenticated-orcid":false,"given":"Padmalatha S.","family":"Rai","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Manipal School of Life Sciences Manipal Academy of Higher Education  Manipal Karnataka India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,8,10]]},"reference":[{"key":"e_1_2_11_2_1","doi-asserted-by":"publisher","DOI":"10.1186\/1752-0509-8-S4-S11"},{"key":"e_1_2_11_3_1","doi-asserted-by":"publisher","DOI":"10.3390\/diagnostics13061113"},{"key":"e_1_2_11_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2007.95"},{"key":"e_1_2_11_5_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-016-0174-y"},{"key":"e_1_2_11_6_1","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btz931"},{"key":"e_1_2_11_7_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11033-018-4421-3"},{"key":"e_1_2_11_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jafr.2026.103022"},{"key":"e_1_2_11_9_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2022.909755"},{"key":"e_1_2_11_10_1","doi-asserted-by":"publisher","DOI":"10.3389\/fpls.2024.1378881"},{"key":"e_1_2_11_11_1","doi-asserted-by":"publisher","DOI":"10.1111\/jph.13404"},{"key":"e_1_2_11_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jtcme.2018.03.001"},{"key":"e_1_2_11_13_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13048-024-01378-4"},{"key":"e_1_2_11_14_1","doi-asserted-by":"publisher","DOI":"10.1177\/00369330221107099"},{"key":"e_1_2_11_15_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12263-014-0400-z"},{"key":"e_1_2_11_16_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13048-023-01335-7"},{"key":"e_1_2_11_17_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00404-017-4317-9"},{"key":"e_1_2_11_18_1","doi-asserted-by":"publisher","DOI":"10.3390\/ph15050572"},{"key":"e_1_2_11_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tjog.2021.11.009"},{"key":"e_1_2_11_20_1","doi-asserted-by":"publisher","DOI":"10.1101\/gr.1239303"},{"key":"e_1_2_11_21_1","article-title":"Metabolomics and Network Pharmacology in the Exploration of the Multi\u2010Targeted Therapeutic Approach of Traditional Medicinal Plants","volume":"11","author":"Sharma B.","year":"2022","journal-title":"Plants (Basel)"},{"key":"e_1_2_11_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/cbdv.202301086"},{"key":"e_1_2_11_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mcna.2021.12.010"},{"key":"e_1_2_11_24_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gku1003"},{"key":"e_1_2_11_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.eclinm.2024.102927"},{"key":"e_1_2_11_26_1","doi-asserted-by":"publisher","DOI":"10.3923\/rjmp.2012.65.73"},{"key":"e_1_2_11_27_1","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.3393"},{"key":"e_1_2_11_28_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.scienta.2025.114056"},{"key":"e_1_2_11_29_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.trac.2022.116795"}],"container-title":["Biomedical Chromatography"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/bmc.70592","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/bmc.70592","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/bmc.70592","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,14]],"date-time":"2026-08-14T06:30:18Z","timestamp":1786689018000},"score":1,"resource":{"primary":{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/10.1002\/bmc.70592"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,10]]},"references-count":28,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2026,9]]}},"alternative-id":["10.1002\/bmc.70592"],"URL":"https:\/\/doi.org\/10.1002\/bmc.70592","archive":["Portico"],"relation":{},"ISSN":["0269-3879","1099-0801"],"issn-type":[{"value":"0269-3879","type":"print"},{"value":"1099-0801","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,10]]},"assertion":[{"value":"2025-12-30","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-07-27","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-08-10","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70592"}}