粗糙集-分子形状分析法研究苯乙烯喹啉HIV-1整合酶抑制剂的构效关系  

The structure-activity relationship study of rough sets and molecular shape analysis of styrylquinoline derivatives as HIV-1 integrase inhibitorsin

作　　者：刘浩[1] 付晓春[1] 徐建平[2] 黄艳萍[1] 相秉仁[2] 

机构地区：[1]广东食品药品职业学院药学院,广东广州510520 [2]中国药科大学分析测试中心,江苏南京210009

出　　处：《计算机与应用化学》2013年第12期1444-1448,共5页Computers and Applied Chemistry

基　　金：广东省自然科学基金(10151052005000003);广东省医学科研基金(B2010055)

摘　　要：目的:结合粗糙集(RS)理论和分子形状分析法(MSA)研究了苯乙烯喹啉类HIV-1整合酶抑制剂的构效关系(SAR);方法:研究参数主要包括基于分子形状的弱电场参数(Jurs)、投影参数(Shadow indices)等。利用RS理论进行了核属性和最小约简的分析,建立了决策规则,研究了相应的构效关系。结果:总极性表面积越大,相对疏水表面积越小,药物的活性较高,由此推断药物的作用过程是在弱疏水情况下的适度氢键作用。而投影参数ShadowXZfrac和ShadowYlength在决策规则中频繁出现,但又无明确的方向性,说明对药物活性的影响非线性比较强。结论:本文的结果对研究抗HIV药物的作用过程及设计潜在的新药均有一定的意义。The structure-activity relationship study of HIV integrase inhibitors （INs） was performed with RS （rough sets） method and molecular shape analysis （MSA）. Jurs parameters and Shadow indices were used. The Core and Reduction were analyzed by RS method, and decision rules were obtained. The RS analysis suggests that the greater total polar surface area and the little hydrophobic surface area are conducive to the activity, which implies that the action process of drug is a moderate hyrogen bond mechanism with weak hydrophobicity. The shadow indices such as ShadowXZfrac and ShadowYlength are very important in the decesion rules, but without definite direction, which tell us they are nonlinear to the activity. The result obtained in this study is instructive to the study of mechanism of INs and new potent INs.

关 键 词：粗糙集 构效关系 苯乙烯喹啉 HIV整合酶抑制剂 分子形状分析法 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]