{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,29]],"date-time":"2026-10-29T23:26:16Z","timestamp":1793316376099,"version":"4.5.0"},"reference-count":104,"publisher":"Public Library of Science (PLoS)","issue":"2","license":[{"start":{"date-parts":[[2026,2,20]],"date-time":"2026-02-20T00:00:00Z","timestamp":1771545600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS One"],"abstract":"<jats:p>\n                    <jats:italic>Withania coagulans<\/jats:italic>\n                    (Dunal) Stocks, a medicinal plant of the Solanaceae family, has long been recognized in traditional medicine for its antidiabetic, antimicrobial, and antioxidant activities. In the present study, gas chromatography\u2013mass spectrometry (GC\u2013MS) analysis of the aqueous stem extract of\n                    <jats:italic>W. coagulans<\/jats:italic>\n                    revealed a diverse phytochemical profile, comprising phenolics, terpenoids, and fatty acids. The extract was subsequently assessed for its biological potential using\n                    <jats:italic>in vitro<\/jats:italic>\n                    assays. It exhibited notable antibacterial activity against\n                    <jats:italic>Salmonella Typhi<\/jats:italic>\n                    and\n                    <jats:italic>Escherichia coli<\/jats:italic>\n                    , producing inhibition zones between 15 and 25\u2009mm, comparable to that of standard antibiotics, underscoring its potential as a natural antibacterial agent. The antidiabetic potential of the extract was established by starch hydrolysis and \u03b1-amylase inhibition, where the extract achieved 58.33% and 75.8% inhibition, respectively. Antioxidant activity was demonstrated in the DPPH assay, showing a progressive increase in radical scavenging from 27.5% at 100 \u00b5g\/mL to 57.3% at 500 \u00b5g\/mL concentration.\n                    <jats:italic>In silico<\/jats:italic>\n                    docking, ADMET analysis, and molecular dynamics simulations identified caryophyllene oxide and 2,2-dimethyl-3-(\u2026)-oxirane as promising lead terpenoids, exhibiting strong predicted binding affinities across antibacterial, antidiabetic, and antioxidant targets. These findings provide scientific support for the ethnopharmacological use of\n                    <jats:italic>W. coagulans<\/jats:italic>\n                    and suggest its potential compounds with predicted multi-target binding affinities.\n                  <\/jats:p>","DOI":"10.1371\/journal.pone.0343273","type":"journal-article","created":{"date-parts":[[2026,2,20]],"date-time":"2026-02-20T18:49:03Z","timestamp":1771613343000},"page":"e0343273","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":10,"title":["Identification of two terpenoids from Withania coagulans with predicted multitarget binding affinity: An in vitro and in silico study"],"prefix":"10.1371","volume":"21","author":[{"given":"Hansa","family":"Gul","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nasir","family":"Assad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zahida","family":"Nasreen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nouman","family":"Ahmad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yasir","family":"Assad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad Nauman","family":"Khan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-2603-9989","authenticated-orcid":true,"given":"Ahmed","family":"Vandy","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael","family":"Lahai","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Naeem-ul-Hassan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sezai","family":"Erci\u015fli","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"340","published-online":{"date-parts":[[2026,2,20]]},"reference":[{"key":"pone.0343273.ref001","doi-asserted-by":"crossref","first-page":"994309","DOI":"10.3389\/fnut.2022.994309","article-title":"Oxidative stress and metabolic diseases: Relevance and therapeutic strategies","volume":"9","author":"MF Manzoor","year":"2022","journal-title":"Front Nutr"},{"issue":"2","key":"pone.0343273.ref002","first-page":"263","article-title":"Molecular Assessment of Methylglyoxal-Induced Toxicity and Therapeutic Approaches in Various Diseases: Exploring the Interplay with the Glyoxalase System","volume":"14","author":"M Alhujaily","year":"2024","journal-title":"Life (Basel)"},{"issue":"3","key":"pone.0343273.ref003","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1007\/s13237-022-00405-3","article-title":"Plant-derived natural products for drug discovery: current approaches and prospects","volume":"65","author":"N Nasim","year":"2022","journal-title":"Nucleus (Calcutta)"},{"key":"pone.0343273.ref004","doi-asserted-by":"crossref","unstructured":"Malik SY, et al. 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