{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T22:10:17Z","timestamp":1790460617843,"version":"4.1.0"},"reference-count":131,"publisher":"Public Library of Science (PLoS)","issue":"1","license":[{"start":{"date-parts":[[2026,1,23]],"date-time":"2026-01-23T00:00:00Z","timestamp":1769126400000},"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:sec id=\"sec001\">\n                    <jats:title>Objective<\/jats:title>\n                    <jats:p>\n                      The study aimed to evaluate the antibacterial potential of\n                      <jats:italic>Phyllanthus niruri<\/jats:italic>\n                      by identifying its bioactive compounds through GC\u2013MS, assessing their in vitro antibacterial efficacy, and validating their interactions with bacterial target proteins through molecular docking and pharmacokinetic analyses.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec id=\"sec002\">\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>Methanolic extracts were prepared and fractionated into petroleum ether (PSF), chloroform (CSF), carbon tetrachloride (CTF), ethyl acetate (ESF), methanol (MSF), and aqueous (AQF) fractions using the Kupchan method. Phytochemical screening, total phenolic content (TPC), and total flavonoid content (TFC) were determined spectrophotometrically. GC\u2013MS analysis identified volatile constituents in the methanol extract. Antibacterial activity was evaluated against nine bacterial strains using the disc diffusion assay, Minimum Inhibitory Concentration (MIC), and Minimum Bactericidal Concentration (MBC) tests. Molecular docking (PyRx), ADMET (pkCSM), and drug-likeness (SwissADME) analyses were performed to assess pharmacological suitability.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec id=\"sec003\">\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>Phytochemical screening confirmed the presence of major secondary metabolites such as flavonoids, tannins, and phenolics. The methanol fraction (MSF) exhibited the highest TPC (119.10\u2009\u00b1\u20090.11 \u00b5g GAE\/g) and TFC (128.01\u2009\u00b1\u20090.11 \u00b5g QE\/g), followed by the ethyl acetate fraction (TPC\u2009=\u2009102.06\u2009\u00b1\u20090.11 \u00b5g GAE\/g; TFC\u2009=\u2009109.09\u2009\u00b1\u20090.21 \u00b5g QE\/g). GC\u2013MS profiling revealed 75 compounds, including 3,4-dimethoxy-dl-phenylalanine (13.24 \u00b5g\/mL), benzeneacetamide (3,4-dimethoxy-, 13.24 \u00b5g\/mL), and 3-(3,4-dimethoxyphenyl)-propionic acid (13.24 \u00b5g\/mL).<\/jats:p>\n                    <jats:p>\n                      <jats:italic>In vitro<\/jats:italic>\n                      assays demonstrated that the methanolic and ethyl acetate fractions exhibited the strongest antibacterial activity, with inhibition zones of 33.2\u2009\u00b1\u20090.96\u2009mm and 15.1\u2009\u00b1\u20090.52\u2009mm against\n                      <jats:italic>Escherichia coli<\/jats:italic>\n                      and\n                      <jats:italic>Staphylococcus aureus<\/jats:italic>\n                      , respectively. MIC values ranged from 62.5 \u00b5g\/mL to 250 \u00b5g\/mL, and MBC\/MIC ratios\u2009\u2264\u20094 confirmed potent bactericidal activity. Molecular docking revealed strong ligand protein affinities, with benzeneacetamide (\u20139.4 kcal\/mol) and 3-(3,4-dimethoxyphenyl)-propionic acid (\u20138.7 kcal\/mol) showing the highest binding energies toward DNA gyrase and penicillin-binding protein 1B (PBP1B). ADMET and SwissADME analyses indicated favorable gastrointestinal absorption, no hepatotoxicity, and compliance with Lipinski\u2019s rule of five.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec id=\"sec004\">\n                    <jats:title>Conclusion<\/jats:title>\n                    <jats:p>\n                      <jats:italic>Phyllanthus niruri<\/jats:italic>\n                      , particularly its polar fractions, possesses potent antibacterial phytochemicals validated through GC\u2013MS,\n                      <jats:italic>in vitro<\/jats:italic>\n                      , and\n                      <jats:italic>in silico<\/jats:italic>\n                      studies. These findings establish its potential as a promising natural source for the development of novel antimicrobial drugs.\n                    <\/jats:p>\n                  <\/jats:sec>","DOI":"10.1371\/journal.pone.0340866","type":"journal-article","created":{"date-parts":[[2026,1,23]],"date-time":"2026-01-23T18:59:26Z","timestamp":1769194766000},"page":"e0340866","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":5,"title":["GC-MS based bioactive profiling of Phyllanthus niruri and its antibacterial potential through experimental and computational studies"],"prefix":"10.1371","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0651-5852","authenticated-orcid":true,"given":"Zubair Khalid","family":"Labu","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Samira","family":"Karim","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maria","family":"Afroz","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Umme Kulsum","family":"Batul","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lina","family":"Akther","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Tarekur","family":"Rahman","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5653-7347","authenticated-orcid":true,"given":"Sarder","family":"Arifuzzaman","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"340","published-online":{"date-parts":[[2026,1,23]]},"reference":[{"issue":"7","key":"pone.0340866.ref001","doi-asserted-by":"crossref","first-page":"980","DOI":"10.1002\/ptr.5825","article-title":"Phytochemistry and Pharmacology of Phyllanthus niruri L.: A Review","volume":"31","author":"N Kaur","year":"2017","journal-title":"Phytother Res"},{"key":"pone.0340866.ref002","article-title":"Phyllanthus niruri: a magic herb","volume":"1","author":"VV Paithankar","year":"2015","journal-title":"Res Pharm"},{"key":"pone.0340866.ref003","doi-asserted-by":"crossref","DOI":"10.1079\/cabicompendium.46061","article-title":"Phyllanthus urinaria (chamber 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