Structural characterization of pyrones through MEDV and Anti-HIV activity prediction by QSAR

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.