DATA类逆转录酶抑制剂的三维定量构效关系  

Three Dimensional Quantitative Structure-Activity Relationship of DATA Analogues as HIV-1 Reverse Transcriptase Inhibitors

作　　者：熊远珍[1] 陈芬儿[1,2] 冯筱晴[3] 

机构地区：[1]复旦大学药学院 [2]复旦大学化学系上海200433 [3]复旦大学化学系

出　　处：《化学学报》2006年第16期1627-1630,共4页Acta Chimica Sinica

摘　　要：采用对接方法得到HIV-1抑制剂DATA(二芳基三嗪类)分子的活性构象,进一步用比较分子场分析(CoMFA)和比较分子相似性分析(CoMSIA)法对DATA类逆转录酶抑制剂(RTIs)的三维定量构效关系(3D-QSAR)进行了研究,建立3D-QSAR模型,以指导进一步结构修饰.用此模型预测了5个DATA类似物,预测偏差较小,表明了所建立的模型具有较强的预测能力.The complex models of a series HIV- 1 RTIs of diaryltriazine （DATA） with HIV- 1 RT have been obtained by employing molecular docking approach. Using the binding conformation of these DATAs, we build 3D-QSAR models from a comparative molecular field analysis （CoMFA） and comparative molecular similarity indices analysis （CoMSIA）. The results indicate a strong correlation between the inhibitory activity of these DATAs and the steric and electrostatic fields around them, which can be used to modify this kind of compound. In order to test the robustness of the models, we randomized the target values for the set of compounds. The deviation between prediction and experiment is small.

关 键 词：三维定量构效关系(3D—QSAR) DATA类似物 比较分子场分析(CoMFA) 比较分子相似性分析(CoMSIA) 

分 类 号：TQ460.1[化学工程—制药化工]