三维全息原子场作用矢量用于HEPT类抗艾滋病药物的QSAR研究

QSAR Studies of Anti-HIV Drug HEPT Using 3D-HoVAIF

采用本实验室新近提出的三维全息原子场作用矢量表征34个1-[(2-羟乙氧)甲基]-6-苯硫基胸腺嘧啶(HEPT)类抗艾滋病药物结构并与其活性建立定量构效关系模型.采用逐步回归对变量进行筛选后,运用多元线性回归(multiplelinearregression,MLR)建模的复相关系数(Rcu2m)、交互校验的复相关系数(Qcu2m)和模型的标准偏差(SD)分别为Rcu2m=0.928、Qcu2m=0.883与SD=0.43,均优于Hancsh报道的值(Rcu2m=0.911、Qcu2m=0.863与SD=0.45).模型具有良好的稳定性和预测能力,表明三维全息原子场作用矢量能较好表征该类分子结构信息,值得进一步推广应用.

A newly developed three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） was used to describe the chemical structure of anti-HIV drug-34 1-[（2-hydroxyethoxy）-methyl]-6-（phenylthio） thymine （HEPT）. After the structural characterization, the descriptors obtained were screened by stepwise multiple regression （SMR）. The cumulative multiple correlation coefficient（Rcum^2）, cumulative leave-one-out cross-validated（Qcum^2, and standard error （SD） were Rcum^2=-0.928, Qcum^2=0.883, and SD= 0.43, respectively, which were all better than previous report （Rcum^2=0.911, Qcum^2=0.863, and SD= 0.45）. The result showed that the model had favorable stability and good prediction capability and the 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction.