三氮唑类化合物基于人克氏锥虫病原体CYP51分子对接研究  

The Mechanism Study of the Docking of Triazole Derrivatives to T. cruzi parasites Human Pathogens CPY51

作　　者：戴康[1] 薛安琪[1] 李林柯[1] 王强[1] 

机构地区：[1]中南民族大学药学院,武汉430074

出　　处：《中南民族大学学报（自然科学版）》2013年第4期53-55,共3页Journal of South-Central University for Nationalities：Natural Science Edition

基　　金：国家自然科学基金资助项目(21102185)

摘　　要：为研究三氮唑类化合物对人类克氏锥虫病原体CYP51(甾醇14α-去甲基化酶)的分子对接作用机制,以甾醇14α-去甲基化酶(CYP51)为靶点,将已有的29个三氮唑类化合物作为配体,利用计算机辅助药物设计技术,通过Sybyl软件中的SurFlex模块进行了分子对接.结果表明:所测得29个化合物其对接打分大多数优于阳性对照氟康唑,优势构象表明这些三氮唑类化合物均能通过三氮唑环的N原子与靶点活性位点铁卟啉中心铁离子形成稳定螯合键.In order to investigate the molecular docking mechanism of triazole derivatives to T. cruzi parasites human pathogens CPY51, computer-aided drug design was used to dock 29 triazole derivatives into the active site of sterol 14a- demethylase （CYPS1） using Sybyl/SurFlex. Most of them got higher scores than the positive control fluconazole. The preferred conformations showed that the triazole compound could form chelating bond by combining nitrogen of trizole with iron porphyrin center in the active site of target enzyme.

关 键 词：甾醇14α-去甲基化酶 分子对接 研究 

分 类 号：TQ225.26[化学工程—有机化工] R918[医药卫生—药学]