%0 Journal Article
%T Biodegradation Mechanism of DDT and Chlorpyrifos Using Molecular Simulation<br>有机农药滴滴涕和毒死蜱生物降解机制的分子模拟研究
%A LIN Yu-zhen
%A ZENG Guang-ming
%A ZHANG Yu
%A CHEN Ming
%A JIANG Min
%A ZHANG Jia-chao
%A LU Lun-hui
%A LIU Li-feng
%A <br>林玉珍
%A 曾光明
%A 张娱
%A 陈明
%A 蒋敏
%A 张嘉超
%A 鲁伦慧
%A 刘利锋
%J 环境科学
%D 2012
%I 
%X 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.
%K DDT
%K chlorpyrifos
%K laccase
%K organophosphorus hydrolase
%K biodegradation<br>滴滴涕
%K 毒死蜱
%K 漆酶
%K 有机磷水解酶
%K 生物降解
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=3FF3ABA7486768130C3FF830376F43B398E0C97F0FF2DD53&cid=A7CA601309F5FED03C078BCE383971DC&jid=64CD0AA99DD39F69401C615B85F123EF&aid=B42EDD6608FE925A64A002486999C8B1&yid=99E9153A83D4CB11&vid=27746BCEEE58E9DC&iid=38B194292C032A66&sid=C368DFEE1EA2C91D&eid=CBC69BEA05C12902&journal_id=0250-3301&journal_name=环境科学&referenced_num=0&reference_num=26