毒死蜱与乙酰胆碱酯酶的分子对接研究
A Study on the Molecular Docking of Chlorpyrifos with Acetylcholineesterase
黄爱岚 1杨琦 1李海玲 1邵科峰 1赵波1
作者信息
- 1. 南京师范大学 化学与材料科学学院，江苏 南京210023
- 折叠
摘要
乙酰胆碱酯酶是生物神经传导中必不可少的一种酶,有机磷农药是一种强有力的乙酰胆碱酯酶抑制剂,但对人体有毒副作用.研究不同种属乙酰胆碱酯酶与有机磷农药的相互作用,可为低毒高效的杀虫剂设计以及有机磷中毒的治疗方法提供理论指导.本文采用分子对接的方法研究了毒死蜱与电鳗、人、家鼠、果蝇的乙酰胆碱酯酶的相互作用.结果表明毒死蜱与果蝇的乙酰胆碱酯酶结合力最强,预测结合能为-51．15kcal/mol,在复合物的形成过程中具体分析了氢键作用,其中外周阴离子亚位点的关键氨基酸残基在氢键的形成过程中起到一定作用.
Abstract
Acetylcholineesterase ( AChE) is an essential enzyme in the signal transmission of the nervous system. Organophosphorus compounds, such as a group of insecticides, are potent AChE inhibitors ( AChEI) which have side effects on human. The research on the interaction of organophosphorus insecticides with different AChE can provide theoretical guidance for the design of new types of insecticides and for the treatment of organophosphate poi-soning. In this article, the molecular docking methods were performed to study the interaction of chlorpyrifos with Torpedo californica AChE ( TcAChE ) , human AChE ( hAChE ) , Drosophila melanogaster acetylcholinesterase ( DmAChE) and mouse AChE ( mAChE) . The results have shown that DmAChE and chlorpyrifos formed the most stable complex, and the calculated binding affinities were -51. 15kcal/mol. It is suggested that the amino acid residues of peripheral anionic sites play an important role in the formation of hydrogen binding.
关键词
毒死蜱/乙酰胆碱酯酶/分子对接Key words
chlorpyrifos/acetylcholineesterase/molecular docking引用本文复制引用
基金项目
江苏省科技厅社会发展项目(BE2015703)
江苏省高校自然科学研究重大项目(15KJA350002)
出版年
2016
NETL
NSTL
维普
万方数据