有机农药滴滴涕和毒死蜱生物降解机制的分子模拟研究  

Biodegradation Mechanism of DDT and Chlorpyrifos Using Molecular Simulation

作　　者：林玉珍[1,2] 曾光明[1,2] 张娱[1,2] 陈明[1,2] 蒋敏[1,2] 张嘉超[1,2] 鲁伦慧[1,2] 刘利锋[1,2] 

机构地区：[1]湖南大学环境科学与工程学院,长沙410082 [2]环境生物与控制教育部重点实验室(湖南大学),长沙410082

出　　处：《环境科学》2012年第3期1015-1019,共5页Environmental Science

基　　金：教育部长江学者和创新团队发展计划项目(IRT0719);湖南省重大科技专项(2009FJ1010);湖南省自然科学创新研究群体基金项目(10JJ7005);国家自然科学基金项目(50978088);国家自然科学基金重点项目(51039001)

摘　　要：为探索有机农药滴滴涕和毒死蜱相应降解酶的微观降解机制,用分子对接方法模拟了滴滴涕(DDT)与漆酶(laccase)、毒死蜱(chlorpyrifos)与有机磷水解酶(organophosphorus hydrolase)的相互作用,得到它们复合物结构的理论模型,根据打分函数最低原则筛选出的最佳构象打分函数分别为-103.134和-111.626,二次打分函数分别为-72.858和-80.261.并应用LPC/CSU server研究这些最佳构象的相互作用情况,结果表明,滴滴涕与漆酶之间以疏水作用数量最多,毒死蜱与有机磷水解酶以氢键和疏水作用数量最多.漆酶的Tyr224和有机磷水解酶的Arg254在催化过程中起到了重要作用.In order to explore the microscopic degradation mechanism of organic pesticides degrading enzymes,we used molecular docking method to investigate the binding modes of DDT to laccase and chlorpyrifos to organophosphorus hydrolase,and obtained the corresponding complex structures.According to the principle of minimum scoring,the results showed that the MolDock scores were-103.134 and-111.626,re-rank scores were-72.858 and-80.261,respectively.And we used LPC/CSU server search the interactions between organic pesticides and their degrading enzymes.Our results showed that hydrophobic interaction was the strongest contacts in DDT-laccase complex,and both hydrogen bonds and hydrophobic interactions were the strongest contacts when chlorpyrifos-organophosphorus hydrolase complex.The amino acid residues Tyr224 in laccase and Arg254 in organophosphorus hydrolase were detected to play significant roles in catalytic processes.

关 键 词：滴滴涕 毒死蜱 漆酶 有机磷水解酶 生物降解 

分 类 号：X131[环境科学与工程—环境科学] X172