数字农科院2.0

Identification of 4-Hydroxybenzaldehyde Schiff Base Derivatives as Novel Fungal Chitin Deacetylase Inhibitors via Pocket-Based Design and Molecular Hybridization

文献类型： 外文期刊

作者： Xu, Huan;Ma, Tianyuan;He, Qi;Jin, Binyan;Ding, Baokang;Chai, Ziyao;Wang, Zijiao;Yang, Qing;Zhang, Li

作者机构：

关键词： chitin deacetylase;structural optimization;inhibitors;plant fungal disease control

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) is a key virulence factor in plant pathogenic fungi, and developing CDA inhibitors represents a promising disease-control strategy. This study optimized the reported PstCDA inhibitor VS-24 by a dual-track strategy integrating pocket-based design and molecular hybridization. The optimized M-09 (K i = 27.5 mu mol/L) exhibited 4-5-fold higher activity against PstCDA than VS-24 (K i = 124 mu mol/L). Structure-activity relationship (SAR) and mechanism studies revealed the critical role of the 4-hydroxyl-phenyl group across compounds in enzymatic inhibition through interactions with Zn2+ and His207. Additionally, the rhodanine ring in M-09 can establish dual hydrogen bonds with Trp174 and Tyr152, enhancing the binding affinity. Moreover, M-09 can inhibit infection by Rhizoctonia solani, Pyricularia oryzae, and Botrytis cinerea and exhibited moderate control efficacy against rice sheath blight at 100 mu g/mL. With favorable fungicide-likeness, M-09 showed strong potential as a candidate for further development of novel antifungal agents targeting CDA.

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