Discovery of conformation constrained tetracyclic compounds as potent chitinase OfChi-h inhibitors with a novel binding mode
文献类型： 外文期刊
作者： Yuan, Pengtao 1 ; Jiang, Xi 3 ; Ni, Xintong 4 ; Shao, Xusheng 4 ; Qian, Xuhong 4 ; Yang, Qing 1 ;
作者机构： 1.Chinese Acad Agr Sci, Agr Genom Inst Shenzhen, Key Lab Synthet Biol, Minist Agr & Rural Affairs,Guangdong Lab Lingnan M, Shenzhen, Peoples R China
2.Chinese Acad Agr Sci, State Key Lab Biol Plant Dis & Insect Pests, Inst Plant Protect, Beijing 100193, Peoples R China
3.Dalian Univ, Coll Life & Hlth, Dalian, Peoples R China
4.East China Univ Sci & Technol, Sch Pharm, Shanghai Key Lab Chem Biol, 130 Meilong Rd, Shanghai 200237, Peoples R China
5.East China Normal Univ, Sch Chem & Mol Engn, Shanghai, Peoples R China
关键词： Chitinase; inhibitor; conformation restriction; inhibitory mechanism
期刊名称：JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY （ 影响因子：5.4； 五年影响因子：4.9 ）
ISSN： 1475-6366
年卷期： 2025 年 40 卷 1 期
页码：
收录情况： SCI
摘要： Chitinase h (Chi-h) has been identified as a promising pesticide target due to its exclusive distribution in lepidopteran insects and its essential role in the moulting processes. In this study, we leverage OfChi-h from destructive agricultural pest Ostrinia furnacalis (Asian corn borer) as a model target to identify novel chitinase inhibitors. A conformational restriction approach was employed to design a series of novel OfChi-h inhibitors. Among these, compound 6a showed the highest inhibitory activity against OfChi-h, with a Ki value of 58 nM. Molecular docking analysis suggested that 6a tightly bound to three subsites (-3 to -1) of OfChi-h. The binding mode is further confirmed by the co-crystallization data of 6a with the SmChiA, a bacterial homologue of OfChi-h, at a resolution of 1.8 & Aring;. This research presents a novel approach for the development of highly potent insect chitinase inhibitors, offering potential tools for effective pest control.
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