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Herein, untargeted metabolomics\u2010guided isolation revealed the metabolome fingerprints of\n                    <jats:styled-content style=\"fixed-case\">\n                      <jats:italic>Polygonum bistorta<\/jats:italic>\n                    <\/jats:styled-content>\n                    (PB) and\n                    <jats:styled-content style=\"fixed-case\">\n                      <jats:italic>Polygonum viviparum<\/jats:italic>\n                    <\/jats:styled-content>\n                    (PV) in correlation with their TNBC inhibitory activity. Phytochemical analysis annotated 209 metabolites, with flavonoids (45 compounds) as the major class, followed by phenolic acids (25), tannins (24), and hydroxycinnamic acids (18). Multivariate data analysis identified chlorogenic acid, 6\u2010\n                    <jats:italic>O<\/jats:italic>\n                    \u2010galloylarbutin, and procyanidin B1 as key markers of PV, whereas naringenin\u2010\n                    <jats:italic>O<\/jats:italic>\n                    \u2010glucoside, catechin, and crataegunin D characterized PB. Among different polar extracts, ethyl acetate extract of PB (PB\u2010EA) and the\n                    <jats:italic>n<\/jats:italic>\n                    \u2010butanol extract of PV (PV\u2010NB) exhibited the strongest cytotoxicity against 4T1 cells, with IC\n                    <jats:sub>50<\/jats:sub>\n                    values of 23.28\u2009\u00b1\u20090.90\u2009and 39.11\u2009\u00b1\u20092.36\u2009\u03bcg\/mL, respectively. Subsequently, the same extracts significantly suppressed tumor growth in the 4T1\u2010Luc orthotopic xenograft mouse model compared with their respective model groups (\n                    <jats:italic>p<\/jats:italic>\n                    \u2009&lt;\u20090.001,\n                    <jats:italic>p<\/jats:italic>\n                    \u2009&lt;\u20090.01). Bioassay\u2010guided isolation yielded 8 compounds, including crataegunin D, which isolated from\n                    <jats:italic>Polygonaceae<\/jats:italic>\n                    plants for the first time, displaying IC\n                    <jats:sub>50<\/jats:sub>\n                    values of 24.91\u2009\u00b1\u20092.43 and 20.65\u2009\u00b1\u20091.77\u2009\u03bcM against 4T1 and MDA\u2010MB\u2010231 cells, respectively. Molecular docking revealed binding free energies (\u0394G) ranging from \u221252 to \u221248\u2009kcal\/mol targeting EGFR and CDK receptors.\n                  <\/jats:p>","DOI":"10.1002\/bmc.70502","type":"journal-article","created":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T11:29:18Z","timestamp":1786966158000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Metabolomics\u2010Driven Bioactivity\u2010Guided Isolation and Molecular Docking Reveal Antibreast Cancer Metabolome Heterogeneity in Polygonum spp"],"prefix":"10.1002","volume":"40","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-5021-993X","authenticated-orcid":false,"given":"Wenjing","family":"Zheng","sequence":"first","affiliation":[{"name":"Jinhua Academy of Zhejiang Chinese Medical University  Jinhua China"},{"name":"School of Pharmaceutical Sciences Zhejiang Chinese Medical University  Hangzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Omar M.","family":"Khattab","sequence":"additional","affiliation":[{"name":"Jinhua Academy of Zhejiang Chinese Medical University  Jinhua China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qi","family":"Yuan","sequence":"additional","affiliation":[{"name":"Jinhua Academy of Zhejiang Chinese Medical University  Jinhua China"},{"name":"School of Pharmaceutical Sciences Zhejiang Chinese Medical University  Hangzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yajie","family":"Wang","sequence":"additional","affiliation":[{"name":"Jinhua Academy of Zhejiang Chinese Medical University  Jinhua China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3933-5268","authenticated-orcid":false,"given":"Feng","family":"Wei","sequence":"additional","affiliation":[{"name":"The Second School of Clinical Medicine Zhejiang Chinese Medical University  Zhejiang Hangzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kaiyu","family":"Shen","sequence":"additional","affiliation":[{"name":"The Second School of Clinical Medicine Zhejiang Chinese Medical University  Zhejiang Hangzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Houwen","family":"Zhang","sequence":"additional","affiliation":[{"name":"Jinhua Academy of Zhejiang Chinese Medical University  Jinhua China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoqin","family":"Hu","sequence":"additional","affiliation":[{"name":"Jinhua Academy of Zhejiang Chinese Medical University  Jinhua China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1782-5258","authenticated-orcid":false,"given":"Huiying","family":"Fu","sequence":"additional","affiliation":[{"name":"The Second School of Clinical Medicine Zhejiang Chinese Medical University  Zhejiang Hangzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qiyang","family":"Shou","sequence":"additional","affiliation":[{"name":"Jinhua Academy of Zhejiang Chinese Medical University  Jinhua China"},{"name":"The Second School of Clinical Medicine Zhejiang Chinese Medical University  Zhejiang Hangzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,8,17]]},"reference":[{"key":"e_1_2_11_2_1","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics13050723"},{"key":"e_1_2_11_3_1","doi-asserted-by":"publisher","DOI":"10.3322\/caac.21834"},{"key":"e_1_2_11_4_1","doi-asserted-by":"publisher","DOI":"10.1080\/14728222.2025.2537412"},{"key":"e_1_2_11_5_1","volume-title":"Pharmacopoeia of the People's Republic of China (Volume 1)","author":"Commission, C. 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