Predicting anti-HIV activity of dimethylaminopyridin-2-ones: computational approach using topochemical descriptors.

In this study, relationship between the topochemical indices and anti-HIV activity of dimethylaminopyridin-2-ones has been investigated. Three topochemical indices of diverse nature, i.e. Wiener's topochemical index--a distance-based topochemical descriptor, molecular connectivity topochemical index--an adjacency based topochemical descriptor and augmented eccentric connectivity topochemical index--an adjacency-cum-distance-based topochemical descriptor, were used for the present investigations. The values of the Wiener's topochemical index, molecular connectivity topochemical index and augmented eccentric connectivity topochemical index for each of the 103 analogues comprising the data set were computed using an in-house computer program. Resulting data were analyzed and suitable models were developed after the identification of the active ranges. Subsequently, a biological activity was assigned to each compound using these models, which was then compared with the reported anti-HIV activity. Statistical significance of proposed models was further investigated using chi-squared test and intercorrelation analysis. Accuracy of prediction of anti-HIV activity was found to vary from 81 to 85% using these models.