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Infusion yielded significantly higher phenolics and flavonoids (75.73\u2009\u00b1\u20090.22\u2009mg GAE\/g and 8.87\u2009\u00b1\u20090.36\u2009mg RE\/g) than the ethanol extract (10.44\u2009\u00b1\u20090.1 and 2.44\u2009\u00b1\u20090.17, respectively). Nineteen key bioactive compounds, including caffeoylquinic acids, rutin, and p\u2010coumaric acid, were identified. Both extracts exhibited strong antibacterial and moderate antifungal activity, but no notable cytotoxicity (IC50\u2009&gt;\u2009400\u2009\u03bcg\/mL). Furthermore,\n                    <jats:italic>in silico<\/jats:italic>\n                    analyses involving molecular docking, molecular dynamics (MD) simulations, and MM\u2010PBSA free energy calculations revealed that the phytochemicals identified from ZG exhibited strong binding affinities and high structural stability against key human metabolic enzymes and essential bacterial proteins involved in cell wall biosynthesis and DNA replication. Based on these results, the varying effects produced by the two extracts of endemic ZG may be attributed to the presence of distinct compounds, making them a valuable source of bioactive compounds to benefit human health.\n                  <\/jats:p>","DOI":"10.1002\/fsn3.70875","type":"journal-article","created":{"date-parts":[[2025,9,2]],"date-time":"2025-09-02T06:24:39Z","timestamp":1756794279000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Investigating the Chemical\u2013Biological Link in\n                    <i>Ziziphora galinae<\/i>\n                    Extracts for the Discovery of Novel Raw Materials via\n                    <i>In Silico<\/i>\n                    and In\u00a0Vitro Assays"],"prefix":"10.1002","volume":"13","author":[{"given":"Serdar","family":"Korpayev","sequence":"first","affiliation":[{"name":"Biotechnology Institute Ankara University  Ankara 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