{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T21:37:43Z","timestamp":1788385063961,"version":"build-2803163510"},"reference-count":39,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2025,4,29]],"date-time":"2025-04-29T00:00:00Z","timestamp":1745884800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["analyticalsciencejournals.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Biomedical Chromatography"],"published-print":{"date-parts":[[2025,6]]},"abstract":"<jats:title>ABSTRACT<\/jats:title><jats:p><jats:italic>Anisodus\u2009tanguticus<\/jats:italic> (Maxim.) Pascher has demonstrated remarkable inhibitory effects on cyclooxygenase\u20102 (COX\u20102); however, the effective substances and molecular mechanism remain ambiguous. In this study, surface plasmon resonance (SPR) ligand fishing technology coupled with UPLC\u2010Q\u2010TOF\u2010MS analysis were applied to identify two COX\u20102 binders, atropine and fabiatrin, from <jats:italic>A.\u2009tanguticus<\/jats:italic> extracts. In\u00a0vitro assays verified their potent COX\u20102 inhibitory effects, with IC<jats:sub>50<\/jats:sub> values of 16.63 and 10.66\u2009mM, respectively. To elucidate the molecular mechanism underlying their inhibitory effects, we conducted molecular docking and molecular dynamics simulations. Interaction analysis revealed that both atropine and fabiatrin exhibit strong binding affinity and structural stability with COX\u20102. Subsequent ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions indicated that atropine and fabiatrin had favorable pharmacokinetic properties and low toxicity, suggesting their potential as anti\u2010inflammatory agents. Notably, this is the first study to demonstrate the inhibitory effect of fabiatrin on COX\u20102. Overall, the integrated approach developed here provides an efficient and reliable strategy for identifying bioactive components from complex traditional Chinese medicine (TCM) systems, which may offer a new perspective and scientific basis for the research and development of naturally targeted drugs.<\/jats:p>","DOI":"10.1002\/bmc.70092","type":"journal-article","created":{"date-parts":[[2025,4,29]],"date-time":"2025-04-29T09:54:03Z","timestamp":1745920443000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Identification and Molecular Mechanism of COX\u20102 Inhibitors From <i>Anisodus\u2009tanguticus<\/i>: Ligand Fishing, In\u00a0Vitro Validation, Molecular Docking, Molecular Dynamics, and ADMET Analysis"],"prefix":"10.1002","volume":"39","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-2432-4068","authenticated-orcid":false,"given":"Rong","family":"Su","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Preparation General Hospital of Ningxia Medical University  Yinchuan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yue","family":"Wang","sequence":"additional","affiliation":[{"name":"CAS Key Laboratory of Tibetan Medicine Research Northwest Institute of Plateau Biology  Xining China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nixia","family":"Tan","sequence":"additional","affiliation":[{"name":"CAS Key Laboratory of Tibetan Medicine Research Northwest Institute of Plateau Biology  Xining China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Honglun","family":"Wang","sequence":"additional","affiliation":[{"name":"CAS Key Laboratory of Tibetan Medicine Research Northwest Institute of Plateau Biology  Xining China"},{"name":"Huzhou China\u2010Science Innovation Centre of Plateau Biology  Huzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qi","family":"Dong","sequence":"additional","affiliation":[{"name":"CAS Key Laboratory of Tibetan Medicine Research Northwest Institute of Plateau Biology  Xining China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,4,29]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.2174\/0929867327666200602131100"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00210-024-02982-3"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11030-023-10684-w"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.3389\/fpls.2022.927336"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.3389\/fpls.2024.1369641"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpba.2019.03.029"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcp.2024.116259"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.2174\/0929867327999200917150939"},{"key":"e_1_2_9_10_1","article-title":"Selective COX\u20102 Inhibitors as Neuroprotective Agents in Traumatic Brain Injury","volume":"12","author":"Hiskens M. 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