抗HIV融合抑制剂的定量构效关系  

Quantitative Structure-Activity Relationship of Anti-HIV Fusion Inhibitors by Topomer CoMFA

作　　者：谭建军[1] 王遥[1] 王存新[1] 

机构地区：[1]北京工业大学生命科学与生物工程学院,北京100124

出　　处：《北京工业大学学报》2013年第2期309-313,共5页Journal of Beijing University of Technology

基　　金：国家重大基础研究发展计划项目(2009CB930203);科技部国际合作项目(2010DFA31710)

摘　　要：利用三维定量构效关系研究抗HIV融合抑制剂和受体(跨膜蛋白gp41)的结构-活性关系.基于具有活性的抑制剂,用易位体比较分子场分析方法(topomer comparative molecular field analysis,Topomer CoMFA)方法建立抑制剂结构与活性之间关系的数学模型,并利用统计分析,评价与分析模型的预测能力,结果表明该模型具有较好的预测能力.研究结果可为未知化合物的活性预测、苗头化合物的结构改造、新化合物实体的设计提供理论指导.The gp41 inhibitors were selected as targets to investigate the interactions between gp41 inhibitors and the structure of small molecules using topomer comparative molecular field analysis （CoMFA） methods. The small molecule inhibitors are chosen from the literatures, and the molecule model was constructed by using Topomer CoMFA. Then, the predicative ability of the model was analyzed according to the statistical method and an ideal prediction model is obtained. These results may give guidance in the future research including the activity prediction of the compounds, the structure modify of molecules, and drug design.

关 键 词：融合抑制剂 跨膜蛋白gp41 艾滋病病毒 三维定量构效关系 易位体比较分子场分析方法 

分 类 号：R91[医药卫生—药学]