应用量化参数研究2,3-二芳基-1,3-噻唑类似物的结构-抗HIV-1活性的相关性  

Quantitative Structure-activity Relationships Studies of 2,3-Diaryl-1,3-thiazolidin-4-ones Analogues

作　　者：林红卫[1] 张培[1] 

机构地区：[1]怀化学院化学系,湖南怀化418008

出　　处：《怀化学院学报》2008年第5期37-40,共4页Journal of Huaihua University

摘　　要：应用MM+分子力学法、量子化学AM1法计算了31个2,3—二芳基—1,3—噻唑类似物的优势构象和电子结构,并用逐步回归分析方法寻找其量化指数与抗HIV(艾滋病)活性的关系.结果表明:1)2,3—二芳基—1,3—噻唑类似物的抗HIV(艾滋病)活性主要与LUMO轨道能Elumo、HOMO与LUMO的能量差DELH、分子的可极化率polar、分子中表面积surf、偶极矩dopi及噻唑环上电荷等有关,噻唑环上电荷增加,化合物的活性增强.2)建立了量化指数与活性之间的定量相关模型,取得了良好的结果,其模型相关系数为R=0.954;继以留一法(Leave-one-out,LOO)进行交互检验,复相关系数为R2cv=0.757,说明定量相关模型具有良好的稳定性和预测能力.To analyze the QSAR of 2, 3 - Diaryl - 1, 3 - thiazolidin- 4 - ones, the MM ＋ geometry optimization and AM1 quantum chemical indexes had been performed. It can be concluded as follows ： 1） 2, 3 - Diaryl - 1, 3 - thiazolidin - 4 - ones, the activity of anti - HIV is depended by the Elumo, DELH, polar, surf, dop! and the charge of the thiazolidin ring, as the charge of the thiazolidin increase, the activity of anti - HIV is reinforce.2 ） A reasonable molecular modeling equation was achieved with a quite high correlation coefficient （R = 0.954） by a stepwise multiple regression （SMR） for the prediction of the anti - HIV activity. The performance of the model was tested through cross - validation by the leave - one - out procedure （LOO） and satisfactory results were obtained （ R2 = 0. 757）, which shows the estimation stability and prediction of the model based on the quantum chemical indexes.

关 键 词：MM+ AM1 2 3-二芳基-1 3-噻唑类似物 定量结构活性相关 

分 类 号：R966[医药卫生—药理学]