农药学学报2018，Vol.20Issue(1)：11-17,7.DOI:10.16801/j.issn.1008-7303.2018.0009
人血清白蛋白与氯氰菊酯相互作用的分子模拟研究
Molecular modeling studies of interactions between human serum albumin and cypermethrin
摘要
Abstract
The binding pattern of human serum albumin (HSA) and cypermethrin was investigated by AutoDock molecular docking, molecular dynamics, binding free energy calculation and alanine scanning mutagenesis. The results showed that HSA and cypermethrin could lead to stable complex. And one hydrogen bond between cypermethrin and amino acid residue Arg209 was formed. The binding free energy was –83.43 kJ/mol. The van der Wals force was the main driving forces and the polar solvation energy was the main resistance force of the binding. ΔΔGbind of Lys199 was 16.78 kJ/mol through alanine scanning mutagenesis calculated, which was the key amino acid in the combination between HSA and cypermethrin. These results could provide theoretical references to illustrate the metabolism mechanism of cypermethrin in human body.关键词
人血清白蛋白/氯氰菊酯/分子动力学/分子力学泊松-波尔兹曼表面积法(MM-PBSA)/丙氨酸突变扫描Key words
human serum albumin/cypermethrin/molecular dynamics/molecular mechanics Poisson-Boltzmann surface area/alanine scanning mutagenesis分类
农业科技引用本文复制引用
邓培渊,王辉,袁洪哲,王广军,李长看..人血清白蛋白与氯氰菊酯相互作用的分子模拟研究[J].农药学学报,2018,20(1):11-17,7.基金项目
河南省科技攻关重点项目(132102110175). （132102110175）
