Topochemical models for the prediction of poly(ADP-ribose) polymerase inhibitory activity of indole-1-ones

Abstract

The relationship between the topochemical indices and poly(ADP-ribose) polymerase inhibitory activity of indole-1-ones has been investigated. Wiener’s topochemical index, a distance-based topochemical descriptor; molecular connectivity topochemical index, an adjacency-based topochemical descriptor; and superadjacency topochemical index, an adjacency-cum-distance–based topochemical descriptor, were used for the present investigation. The values of Wiener’s topochemical index, molecular connectivity topochemical index, and superadjacency topochemical index for each of 41 analogs comprising the data set were computed via an in-house computer program. Resulting data were analyzed and suitable models were developed after identification of the active ranges. Subsequently, a biological activity was assigned to each analog involved in the data set using these models, which was then compared with the reported poly(ADP-ribose) polymerase inhibitory activity. Statistical analysis revealed that two of the three models were not intercorrelated. Accuracy of prediction of these models varied from approximately 83% to 85%.