Novel topochemical descriptors for predicting anti-HIV activity
Sunil V. Gupta, Manjeet Singh, Anil Kumar Madan · INDIAN JOURNAL OF CHEMISTRY- SECTION A · 2003
The discriminating power of three novel adjacency-cum-distance based chemical topological descriptors termed as ec centric-adjacency topochemical indices have been investigated to estimate anti -HIV activity of 107 derivatives of 6(phenylthio)thymines. The val ues of eccentric-adjacency topochemical indices of each derivative in the dataset have been computed and suitable models developed after identification of the active ranges. Subsequently, each derivative has been as signed a biological activity which was then compared with the reported anti-HlV activity. The use of models based upon these topochemical indices result in prediction of anti-H1V activity with an accuracy of 81-89 %. An excellent relationship between eccentric-adjacency topochemical indices and anti-HIV activity of 6-(phenylthio) thymine derivatives can be at tributed to sensitivity of the proposed topochemical indices towards nature, number and relative position of heteroatoms. The high discriminating power of eccentric-adjacency topochemical indices along with other mathematical tools can be ex ploited for drug design.