Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins.
The relationship of Wiener's topochemical index-a distance based topochemical index, molecular connectivity topochemical index-an adjacency based topochemical index and eccentric connectivity topochemical index-an adjacency-cum-distance based topochemical index with sodium channel binding activity has been investigated. A dataset comprising 50 hydantoins and related non-hydantoins was selected. The dataset was divided equally into training and test sets. The values of the three topochemical indices for all the compounds present in both the training and test sets were computed using an in-house computer program. The resulting data was analyzed and suitable models were developed after identification of the active ranges in the training set. Subsequently, a biological activity was assigned to each compound involved in the training set using these models, which was then compared with the reported sodium channel binding activity. An accuracy of prediction of the order of >99% was observed using the proposed models. Cross-validation of these models using the test set revealed an exceptionally high accuracy of approximately 95%.
Gupta
Meenal
M
Faculty of Pharmaceutical Sciences, M. D. University, 124001, Rohtak, India.
Madan
Anil Kumar
AK
D002626:Chemistry, Pharmaceutical / Q000379:methods; D002627:Chemistry, Physical / Q000379:methods; D003198:Computer Simulation; D015195:Drug Design; D006827:Hydantoins / Q000737:chemistry*; D020128:Inhibitory Concentration 50; D008956:Models, Chemical; D008958:Models, Molecular; D011485:Protein Binding; D015203:Reproducibility of Results; D015222:Sodium Channels / Q000737:chemistry*; D013499:Surface Properties
D006827:Hydantoins; D015222:Sodium Channels