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应用分子力学、半经验量子化学RM1方法优化了32个抗野生型HIV-1病毒毒株的二芳基嘧啶类(DAPYs)化合物分子结构,从分子构象模型中提取了多种参数并结合疏水性参数与指示性参数建立QSAR多元线性回归方程.回归方程显示:分子体积V的增大会降低其抑制活性,而左苯环与嘧啶环间二面角θ增大可以提高抑制活性.同时指示性参数I表明左苯环CN基团加入可以明显增加抑制活性,嘧啶环上R1位置苯基与硝基的加入可以极大降低抑制活性.
Molecular mechanics and semi-empirical quantum chemical method RM1 were used to optimize the molecular structures of diarylpyrimidines (DAPYs) of 32 anti-wild type HIV-1 strains. Various parameters were extracted from the molecular conformation model and combined with hydrophobicity The QSAR multiple linear regression equation was established by using the parameters and the indicated parameters.The regression equation showed that the increase of the volume V of the molecule decreased the inhibitory activity and the increase of the dihedral angle θ between the left and the pyrimidine ring increased the inhibitory activity I shows that the left phenyl ring CN group can significantly increase the inhibitory activity, pyrimidine ring position R1 phenyl and nitro can greatly reduce the inhibitory activity.