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Structure-based virtual screening of novel chitin synthase inhibitors for the control of Phytophthora sojae

文献类型： 外文期刊

作者： Liu, Yuansheng 1 ; Liu, Jinfeng 3 ; Xia, Yeqiang 5 ; Chen, Wei 2 ; Li, Yingchen 2 ; He, Xiao 3 ; Yang, Qing 1 ;

作者机构： 1.Dalian Univ Technol, Sch Bioengn, Dalian 116024, Peoples R China

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

3.East China Normal Univ, Shanghai Engn Res Ctr Mol Therapeut & New Drug Dev, Shanghai Frontiers Sci Ctr Mol Intelligent Synth, Sch Chem & Mol Engn, Shanghai 200062, Peoples R China

4.China Pharmaceut Univ, Sch Sci, Nanjing, Peoples R China

5.Nanjing Agr Univ, Dept Plant Pathol, Nanjing, Jiangsu, Peoples R China

6.Chongqing Inst East China Normal Univ, Chongqing Key Lab Precis Opt, Chongqing, Peoples R China

7.New York Univ Shanghai, New York Univ East China Normal Univ Ctr Computat, Shanghai, Peoples R China

8.Chinese Acad Agr Sci, Agr Genom Inst Shenzhen, Shenzhen Branch, Guangdong Lab Lingnan Modern Agr,Key Lab Synthet B, Shenzhen, Peoples R China

关键词： green pesticides development; chitin synthase; bioactivity; structure-activity relationship; Phytophthora sojae

期刊名称：PEST MANAGEMENT SCIENCE （ 影响因子：3.8； 五年影响因子：4.3 ）

ISSN： 1526-498X

年卷期： 2025 年 81 卷 2 期

页码：

收录情况： SCI

摘要： BACKGROUND: Chitin synthase (CHS) is an important target for pesticide development as chitin biosynthesis is essential for the survival and reproduction of various organisms, such as oomycetes, fungi and insects. Small-molecule inhibitors of CHS have potential applications for the control of agricultural pests and diseases. RESULTS: In this study, exploiting the cryo-EM structures of PsChs1, the CHS indispensable to the sporangial production and virulence of soybean root rot pathogenic oomycete Phytophthora sojae, a virtual screening method combining by molecular docking, inhibitory activity measurement and biological activity determination was conducted, to identify novel small-molecule inhibitors of CHS. A chemical library containing approximate to 1.8 million compounds was screened, and four potent inhibitors (HS-20, HS-24, HS-36 and HS-40) were identified. Amongst these compounds, HS-20 showed the most potent inhibitory activity with a Ki value of 4.2 +/- 0.2 mu M. Besides inhibitory activities towards PsChs1, these compounds were effective in decreasing sporangial production and preventing zoospore infection. When inoculated with zoospores, HS-20 and HS-24 completely inhibited the growth of P. sojae, suggesting their potential in its prevention and control. CONCLUSION: This study identified four new compounds with potent chitin synthase (CHS) inhibitory activity, all of which significantly reduce sporangia production and zoospore infection. It also presents promising in silico techniques and small molecule candidates for the design and development of novel CHS inhibitors. (c) 2024 Society of Chemical Industry. Published by John Wiley & Sons Ltd

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