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Discovery of multi-chitinase inhibitors cinnamyl thiazolidinone compounds as candidates for insect growth regulators via ligand-based optimization strategies

文献类型： 外文期刊

作者： Jiang, Zhiyang 1 ; Shi, Dongmei 1 ; Fu, Haoyu 1 ; Li, Yan 3 ; Zou, Renxuan 1 ; He, Ziqi 1 ; Shi, Jie 1 ; Shen, Lijuan 1 ; Tang, Bin 1 ; Xu, Zhijian 4 ; Yang, Qing 5 ; Duan, Hongxia 1 ;

作者机构： 1.China Agr Univ, Coll Sci, Innovat Ctr Pesticide Res, Dept Appl Chem, Beijing 100193, Peoples R China

2.China Agr Univ, Key Lab, Natl Forestry & Grassland Adm Pest Chem Control, Beijing 100193, Peoples R China

3.Hangzhou Normal Univ, Coll Life & Environm Sci, Hangzhou 311121, Peoples R China

4.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China

5.Chinese Acad Agr Sci, Inst Plant Protect, State Key Lab Biol Plant Dis & Insect Pests, Beijing 100193, Peoples R China

6.Chinese Acad Agr Sci, Shenzhen Agr Genome Res Inst, Beijing 100193, Peoples R China

关键词： Multi-chitinase inhibitor; Cinnamaldehyde compounds; Thiazolidinone compounds; Ligand-based optimization; Insect growth regulators (IGRs)

期刊名称：INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES （ 影响因子：8.5； 五年影响因子：8.7 ）

ISSN： 0141-8130

年卷期： 2025 年 306 卷

页码：

收录情况： SCI

摘要： Chitinases are recognized as potential targets to develop novel insecticides to control lepidopteran pests. However, the design and development of effective multi-chitinase inhibitors remains a huge challenge. Based on the backgrounds, in this study, we designed and synthesized a series of cinnamyl-thiazolidinedione compounds as potential inhibitors against OfChtI, OfChtII and OfChi-h, for the first time, by integrating strategies including fragment replacement, 3D QSAR-guided design, and bioelectronic isosteric replacement. Among all synthesized compounds, those displayed substantial activities against three chitinases, such as 5f and 9m, simultaneously demonstrated significant larvicidal activities and growth regulation effects against various lepidopteran pests. Inhibition mechanism studies indicated that the pi interactions, hydrophobic stacking, and electrostatic interactions between cinnamyl-thiazolidinone compounds and the conserved aromatic tryptophan and phenylalanine residues, as well as the polar asparagine residues in three chitinases, were crucial for their interactions. Furthermore, the qPCR experiment suggested that cinnamyl-thiazolidinone compounds could regulate the chitin metabolism pathway of Ostrinia furnacalis in vivo. This study provides the first successful example of developing novel multi-chitinase inhibitors through ligand-based optimization strategies, offering promising candidates for controlling lepidopteran pests.

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