苯环己胺类药物的QSAR研究

Study on the QSAR of 1-phenylcyclohexylamine

采用量子化学密度泛函DFT/B3LYP方法,计算了30个苯环己胺(PCA)类化合物的电子结构参数,结合Chemoffice8.0软件计算的基于距离的拓扑参数,用逐步多元线性回归法建立了其结构参数与药物活性之间的定量结构-活性关系(QSAR)。所建模型的复相关系数R=0.9250;用留一法(leave-one-out,LOO)进行交互检验,得到交互检验系数RCV2=0.737。结果表明,此模型具有重要的统计学意义并有很好的预测能力,为快速地筛选高效的药物分子以及为将来设计、合成新的更有效的药物分子提供了一定的参考依据。

A quantitative structure-activity relationship（QSAR） of a series of 1-phenylcyclohexylamine（PCA）derivaties has been studied by using the density function theory（DFT） and statistical methods.It can be concluded as follows： A reasonable QSAR equation for predicting the activity of PCA compounds was achieved with a quite high correlation coefficient（R=0.9250） by a step multiple regression.The performance of the model was tested through cross-validation by the leave-one-out procedure（LOO） and satisfactory result was obtained（RCV2=0.7370）.It indicates that this model has a significantly statistical quality and an excellent prediction ability.That will be helpful for choosing perfect drug and be of great benefit to our future design and synthesis of novel highly potent analogues.