Topochemical Models for the Prediction of 5-HT6 Binding Affinity of 3-ethyl-1H-indoles

Relationship between the topochemical indices and 5-HT6 binding affinity of 3-ethyl-1H-indoles has been investigated. Wiener’s topochemical index - a distance-based topochemical descriptor, eccentric connectivity topochemical index and augmented eccentric connectivity topochemical index - both adjacency-cum-distance based topochemical descriptors were used for the present investigation. A dataset comprising of 26 analogues of 3-ethyl-1H-indoles was selected for the present study. The values of Wiener’s topochemical index, eccentric connectivity topochemical index and augmented eccentric connectivity topochemical index were computed for each of the 26 analogues using an in-house computer program. Resultant data was analyzed and suitable models were developed after identification of the active ranges. Subsequently, a biological activity was assigned to each compound using these models, which was then compared with the reported 5-HT6 binding affinity. Statistical significance of proposed models was investigated using intercorrelation analysis. Accuracy of prediction of proposed models was found to be 81 - 84%.