关键词: 吡喃酮 P, 艾滋病, 定量构效关系, 生物活性, 稳定性

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.

Key words: PYRANONE P;AIDS;QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP, BIOLOGICAL ACTIVITY;STABILITY