Topochemical models for prediction of anti-HIV activity of 4-benzyl pyridinone derivatives.

Relationship between topochemical indices and anti-HIV activity of 4-Benzyl pyridinone derivatives has been investigated. The values of molecular connectivity topochemical index (an adjacency based topochemical descriptor) Wiener's topochemical index (a distance based topochemical descriptor) and superadjacency topochemical index (an adjacency cum distance based topochemical descriptor) were calculated for each of the 32 compounds comprising the data set using an in-house computer program. The resultant data was analyzed and suitable models were developed after identification of the active ranges. Subsequently, a biological activity was assigned using these models to each of the compounds involved in the dataset which was then compared with the reported anti-HIV activity. Exceptionally high accuracy of prediction was observed using these models. These models offer vast potential for providing lead structures for the development of potent anti-HIV agents.