胸腺嘧啶类抗艾滋药物的构效关系

Quantitative Structure-Activity Relationships of Anti-HIV Drup 1-[(2-Hydroxyethoxy)Methyl]-6-(Phenylthio)-Thymine

为研究1-[(2-羟乙氧基)甲基]-6-(苯硫基)胸腺嘧啶(HEPT)类化合物抗艾滋新药的构效关系,用逐步回归方法筛选拓扑指数,并将其作为变量,建立了能估算和预测HEPT类化合物抗艾滋活性的定量结构-活性相关性模型.建立的多元线性回归方程复相关系数r2为0.847、标准误差为0.568.根据该多元线性回归方程预测得到活性的值和实验值较为接近,平均误差为0.493,模型的预测能力优于文献,故该模型能较好地解释HEPT类似物活性的递变规律.

The quantitative structure-activity relationship（QSAR） models have been developed to estimate and predict the inhibitory activities of a series of HEPT（1-[（2-hydroxyethoxy）methyl]-6-（phenylthio）-thymine） analogues against HIV-1 by using topological index.The variables are reduced using stepwise multiple regression method for the training set,and the regression equations were derived.The statistical results indicate that squares of the correlation coefficients in the multiple linear regression and standard error are 0.847 and 0.568.QSAR for prediction lg（1/EC50） of HEPT were developed based on multiple regression,and the regression equations were proposed with average deviation 0.493.The results show that the model developed can make a better agreement between the predicted and the observed of the tested compounds than ever before.These models can better elucidate the change rule of the property for the inhibitory activities of a series of HEPT analogues against HIV-1.