抗艾滋病新药吡喃酮类化合物的结构表征及其生物活性的定量预测

Structural Characterization of Pyrones through MEDV and Anti-HIV Activity Prediction by QSAR

应用分子电性距离矢量 (MEDV)对吡喃酮类化合物进行结构表征和抗人类免疫缺陷病毒 (humanimmuno deficiencyvirus ,简称HIV)的活性预测 ,通过逐步回归 (SMR)方法建立了MEDV与活性之间的定量模型 ,取得了良好的结果 ,其模型相关系数R =0 95 8;继以留一法 (Leave one out,LOO)进行交互检验 ,相关系数R =0 83 5 。

The molecular electrongativity-distance vector (MEDV) was used to describe the chemical structure of 18 pyrones and correlated with their anti-HIV activities. A reasonable molecular modeling equation was achieved with a quite high correlation coefficient (R = 0.958) 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 (R = 0.853), which shows that the estimation stability and prediction of the model based on the MEDV descriptors.