农药学学报2016，Vol.18Issue(2)：158-164,7.DOI:10.16801/j.issn.1008-7303.2016.0021
甜菜夜蛾细胞色素 P450（CYP9A11）与3种杀虫剂的结合机理研究
Study on binding mechanisms of cytochrome P450 (CYP9A11) with three pesticides inSpodoptera exigua
摘要
Abstract
Cytochrome P450 has been well known to play crucial roles in pesticide resistance in insects. In this study, binding sites, type and size of the driving force between cytochrome P450 (CYP9A11) in Spodoptera exiguaand three pesticides were investigated by AutoDock molecular docking and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), MM-PBSA free energy calculation. The results showed as follows: when CYP9A11 combined with chlorpyrifos, two hydrogen bonds and eight hydrophobic residues were formed, and the binding free energy was – 3 659.80 kJ/mol. Five hydrogen bonds and three hydrophobic residues were formed when CYP9A11 combined with methomyl, and the binding free energy was – 470.92 kJ/mol. Seven hydrophobic residues formed when CYP9A11 combined with cypermethrin and the binding free energy was –473.44 kJ/mol. The van der Wals force was the main driving force of the docking between CYP9A11 and chlorpyrifos, methomyl and cypermethrin. The main driving force of binding to CYP9A11 was the polar solvation energy. These data could serve as references of illuminating the binding mechanisms of the above mentioned three pesticides with CYP9A11 inS. exigua.关键词
甜菜夜蛾/细胞色素 P450/分子力学泊松-波尔兹曼表面积法 (MM-PBSA)/分子对接/结合自由能Key words
Spodoptera exigua/CYP9A11/molecular mechanics Poisson-Boltzmann surface area (MM-PBSA)/molecular docking/bing free energy分类
农业科技引用本文复制引用
邓培渊,李玉华,袁伟,王林青,李长看..甜菜夜蛾细胞色素 P450（CYP9A11）与3种杀虫剂的结合机理研究[J].农药学学报,2016,18(2):158-164,7.基金项目
河南省科技攻关重点项目(132102110175) （132102110175）
