数字农科院2.0

Discovery of Novel Inhibitors Targeting Fungal Chitin Deacetylase via Virtual Screening for Plant Disease Control

文献类型： 外文期刊

作者： Xu, Huan;Li, Yingchen;Cao, Xiaoyan;He, Qi;Jin, Binyan;Dai, Lingjie;Zhang, Xinyuan;Zhang, Xiaoming;Bian, Qiang;Yang, Qing;Zhang, Li

作者机构：

关键词： （2-0-3）plant fungal disease control;chitin deacetylase;pharmacophore;virtual screening

期刊名称： JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

ISSN： 0021-8561

年卷期： 2025 年

页码：

收录情况： SCIE（2025版） ; ; EI（2025版）

摘要： Fungal chitin deacetylase (CDA) plays a crucial role in pathogen-plant interactions, which is regarded as an innovative and promising target for fungicides. In this study, a pharmacophore-based virtual screening strategy was employed to identify compounds VS-24 and VS-25 as potent inhibitors against Puccinia striiformis f. sp. tritici CDA (PstCDA). Further bioassays demonstrated that VS-24 exhibited a protective effect of 61.2% against rice blast at 100 mu g/mL, while VS-25 showed a superior protective effect of 45.5% against corn rust at 5 mu g/mL, both superior to the reported CDA inhibitor benzohydroxamic acid (BHA). Molecular dynamics simulations revealed that multiple key interactions involving the Zn2+ ion and residues His207 and Tyr152 of PstCDA are critical for the binding of VS-24 or VS-25, with electrostatic interactions contributing most significantly to the binding free energy. Finally, toxicity predictions confirmed the potential biosafety of VS-24 and VS-25. Overall, this study identified two promising lead compounds targeting fungal CDA to control plant diseases.

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