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Secondary metabolites were identified by LC\u2013MS\/MS, while total phenolic content (TPC), total flavonoid content (TFC), DPPH radical scavenging activity, FRAP, and CUPRAC reducing capacities, as well as total antioxidant status (TAS) and total oxidant status (TOS) levels, were measured spectrophotometrically. LC\u2013MS\/MS analysis identified quinic acid, protocatechuic acid, chlorogenic acid, rutin, hesperidin, and apigenin as the active secondary metabolites. Antioxidant activity showed a strong correlation with the higher phenolic and flavonoid content of the extracts. Density functional theory (DFT) calculations indicated that quinic acid is the most stable molecule, whereas rutin is the most reactive. Molecular docking revealed that fumaric acid exhibited the strongest interactions with key amino acid residues. To validate the docking results, MM\u2010GBSA calculations were performed, demonstrating that rutin had the most negative binding free energies for both proteins (\u221251.324\u00a0kcal\/mol for 1Q41 and \u221238.340\u00a0kcal\/mol for 4UND). Overall,\n                    <jats:italic>A. praedictus<\/jats:italic>\n                    contains significant amounts of secondary metabolites and exhibits strong potential as a natural source of antioxidants.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202502018","type":"journal-article","created":{"date-parts":[[2026,1,14]],"date-time":"2026-01-14T15:07:11Z","timestamp":1768403231000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["LC\u2013MS\/MS Analysis, Molecular Docking, DFT Investigation, and Antioxidant Properties of\n                    <i>Amphoricarpos praedictus<\/i>"],"prefix":"10.1002","volume":"23","author":[{"given":"Hale","family":"Yildiz","sequence":"first","affiliation":[{"name":"Department of Biochemistry, Faculty of Pharmacy Sivas Cumhuriyet University  Sivas Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6397-1291","authenticated-orcid":false,"given":"Ceylan","family":"Hepokur","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Faculty of Pharmacy Sivas Cumhuriyet University  Sivas Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sema","family":"Misir","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Faculty of Pharmacy Sivas Cumhuriyet University  Sivas Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sava\u015f","family":"Kaya","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Sivas Cumhuriyet University  Sivas Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mustafa Abdullah","family":"Yilmaz","sequence":"additional","affiliation":[{"name":"Dicle University Science and Technology Research and Application Center  Diyarbakir Turkey"},{"name":"Department of Analytical Chemistry, Faculty of Pharmacy Dicle University  Diyarbakir Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Oguz","family":"Cakir","sequence":"additional","affiliation":[{"name":"Dicle University Science and Technology Research and Application Center  Diyarbakir Turkey"},{"name":"Department of Nutrition and Dietetics, Faculty of Health Sciences Dicle University  Diyarbakir Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Okan","family":"Aykac","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy Sivas Cumhuriyet University  Sivas Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Avni","family":"Berisha","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Natural and Mathematics Science University of Prishtina  Prishtina Kosovo"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,1,14]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms22063009"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.pharmthera.2020.107686"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules27010233"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.3390\/ph11030072"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.sajb.2022.10.048"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.2298\/ABS180309022G"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.2298\/ABS160112068G"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11094\u2010014\u20101159\u20107"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jopr.2013.05.016"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phytochem.2004.07.014"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1515\/znb\u20102006\u20101119"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/cbdv.201400101"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms140612780"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2007.02.005"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/bmc.1091"},{"key":"e_1_2_10_17_1","first-page":"234","article-title":"Sesquiterpene Lactones of Amphoricarpos autariatus ssp. autariatus From Montenegro\u2014Antifungal Leaf\u2014Surface Constituents","volume":"7","author":"Jadranin M.","year":"2013","journal-title":"Records of Natural Products"},{"issue":"2","key":"e_1_2_10_18_1","first-page":"65","article-title":"Biological Activities of the Essential Oil and Methanol Extract of Achillea biebersteinii Afan. 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