Predicting anti-HIV-1 activity of TIBO Compounds by QSAR Approach Using a New Topological Index

摘要

The search and development of anti-HIV drugs is currently one of the most urgent tasks of pharmacological studies. In this work, a new topological index, a extended distance matrix, was proposed. This new topological index is composed of the distance matrix and the atomic character matrix, and further applied to build up a positional distributive structure-activity relationship (PDSAR) model for predicting anti-HIV-1 activity (log(1/IC50)) of 89 tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepinone (TIBO) compounds. Results indicate that the new model based on this topological index provides very satisfactory result. The overall average absolute difference for log(1/IC50) predictions of 89 TIBO compounds is 0.411693 and R2 value is of 0.849292. Comparing with R. Garg et al.’ method, our PDSAR method performed better both in accuracy and stability.