杀虫剂
同源建模
对接(动物)
化学
铅化合物
虚拟筛选
粘虫
组合化学
立体化学
有机化学
药物发现
生物化学
生物
酶
植物
体外
农学
兽医学
医学
生殖器鳞翅目
作者
Fangli Gang,Xiao-Ting Li,Chao-Fu Yang,Lijuan Han,Hao Qian,Shaopeng Wei,Wenjun Wu,Jiwen Zhang
标识
DOI:10.1021/acs.jafc.0c02153
摘要
The fastest and most effective way to control pests is to use pesticides. However, with the accumulation of pesticide resistance and the difficulties of rapidly producing new pesticides, it is of great significance to create new pesticides through new synthetic methods. In this study, we report a computer-aided drug design (CADD)-assisted method to obtain two lead sulfonamides by homology modeling and virtual screening. On this basis, the lead compounds were synthesized from p-chlorocresol by four steps of esterification, sulfonation, sulfonamidation, and amidation. Further, 71 derivatives were synthesized by optimizing the lead compounds, and their insecticidal activities against Mythimna separata were evaluated by the leaf-dipping method. Notably, seven sulfonamides (5a, 5g, 5h, 5m, 6b, 6g, and 6m) with excellent insecticidal activity were obtained, and the possible binding modes between receptors and active groups in sulfonamides were verified by structure–activity relationship and docking simulation, which provided theoretical support for the subsequent development of these novel candidate insecticides.
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