Predicting anti-HIV activity of phenethylthiazolethiourea (PETT) analogs: computational approach using Wiener's topochemical index

A modification of Wiener's index, termed as Wiener's topochemical index (Wc), has been conceptualized. This topochemical index is not only sensitive to the presence of heteroatoms but also exhibits far less degeneracy when compared to Wiener's index. The relationship of the Wiener's topochemical index and Wiener's index with the anti-HIV activity of phenethylthiazolethiourea (PETT) compounds was investigated. The values of both the indices for each of the 62 analogs comprising the dataset were computed and suitable models were developed after identification of the active ranges. Subsequently, each analog was assigned a biological activity using these models, which was then compared with the reported anti-HIV activity. Accuracy of prediction was found to be ∼90% using models based upon Wiener's index as well as Wiener's topochemical index.