Prediction of Antitumor Activity of N-(phenylsulfonyl)benzamides: Computational Approach using Topochemical Descriptors

In the present study, the relationship between the topochemical indices and antitumor activity of N-(phenylsulfonyl)benzamides analogues has been studied. Three topochemical indices, 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 investigation. The values of the Wiener’s topochemical index, molecular connectivity topochemical index and augmented eccentric connectivity topochemical index for each of the 62 analogues comprising the data set were computed using an in house computer program. Resultant data was analyzed and suitable models were developed after identification of the active ranges. Subsequently, an activity was assigned to each analogue involved in the dataset using these models, which was then compared with the reported antitumor activity. Statistical significance of proposed models was further investigated using Chi-square test and intercorrelation analysis. Accuracy of prediction using proposed models was found to vary from 80% to ~84%.