人血清白蛋白与氯氰菊酯相互作用的分子模拟研究
投稿时间:2017-11-03      点此下载全文 HTML
引用本文:邓培渊,王辉,袁洪哲,王广军,李长看,等.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.
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作者单位E-mail
邓培渊 郑州师范学院 郑州市生物物种资源研究重点实验室, 郑州 450044  
王辉 河南中医药大学 第一附属医院脑病介入科, 郑州 450004  
袁洪哲 郑州师范学院 郑州市生物物种资源研究重点实验室, 郑州 450044  
王广军 郑州师范学院 郑州市生物物种资源研究重点实验室, 郑州 450044  
李长看 郑州师范学院 郑州市生物物种资源研究重点实验室, 郑州 450044 13607645981@126.com 
基金项目:河南省科技攻关重点项目(132102110175)
中文摘要:运用分子对接、分子动力学、结合自由能计算和丙氨酸扫描等分子模拟方法,研究了人血清白蛋白(human serum albumin,HSA)与氯氰菊酯的结合模式。结果表明:氯氰菊酯与HSA结合形成了稳定的复合物,与其氨基酸残基Arg209形成1个氢键,结合自由能为 -83.43 kJ/mol,其中范德华力是结合的主要驱动力,极性溶剂化能是主要抑制力。丙氨酸突变扫描结果显示,氨基酸残基Lys199的ΔΔGbind值为16.78 kJ/mol,是HSA和氯氰菊酯结合的关键氨基酸。该研究结果为阐明氯氰菊酯在人体内的代谢机制提供了理论参考。
中文关键词: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
 
Molecular modeling studies of interactions between human serum albumin and cypermethrin
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.
Key words:human serum albumin  cypermethrin  molecular dynamics  molecular mechanics Poisson-Boltzmann surface area  alanine scanning mutagenesis
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