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The antifungal activities of compounds<jats:bold>5\u2009a<\/jats:bold>\u2013<jats:bold>5\u2009t<\/jats:bold>were preliminarily tested by in\u2005vitro method, and the results indicated that all of the title compounds displayed certain antifungal activities against the eight tested plant fungi, especially for<jats:italic>P.\u2005piricola<\/jats:italic>. Among them, compound<jats:bold>5\u2009i<\/jats:bold>(R=<jats:italic>p\u2010<\/jats:italic>F) with the most significant antifungal activity deserved further study for discovering and developing novel natural product\u2010based antifungal agents. Moreover, two molecular simulation technologies were employed for the investigation of their structure\u2013activity relationships (SARs). Firstly, a reasonable and effective 3D\u2010QSAR model was established by the comparative molecular field (CoMFA) method, and the relationship of the substituents linked with the benzene rings and the inhibitory activities of the title compounds against<jats:italic>P.\u2005piricola<\/jats:italic>was elucidated. Then, the binding mode of compound<jats:bold>5\u2009i<\/jats:bold>(R=<jats:italic>p\u2010<\/jats:italic>F) and its potential biological target (CYP51) was simulated by molecular docking, and it was found that compound<jats:bold>5\u2009i<\/jats:bold>could readily bind with CYP51 in the active site, and the ligand\u2010receptor interactions involved three hydrogen bonds and several hydrophobic effects.<\/jats:p>","DOI":"10.1002\/cbdv.202300794","type":"journal-article","created":{"date-parts":[[2023,6,29]],"date-time":"2023-06-29T11:07:51Z","timestamp":1688036871000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Synthesis, Antifungal Activity, and Molecular Simulation Study of L\u2013Carvone\u2010Derived 1,3,4\u2010Oxadiazole\u2010Thioether Compounds"],"prefix":"10.1002","volume":"20","author":[{"given":"Rongzhu","family":"Wen","sequence":"first","affiliation":[{"name":"School of Chemistry and Chemical Engineering Guangxi University Nanning 530004 Guangxi P. 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