Quantitative Structure and activity Relationship of 3a, 6a – Dihydro-1H- pyrrolo[ 3,4-c] pyrazole-4,6-dione Derivatives as anti HIV-1 Agents

Abstract

A novel series of 3a, 6a – Dihydro-1H- pyrrolo[ 3,4-c] pyrazole-4,6-dione Derivatives have been reported as better anti-HIV 1 agents. In this study QSAR was carried on a 3a, 6a – Dihydro-1H- pyrrolo[ 3,4-c] pyrazole-4,6-dione Derivatives as anti HIV – 1 agents. Two different variable selection approaches namely: Genetic function approximation and multi linear regression models were used to predict the HIV-1 inhibition activity. The following were obtained after the model was internally validated: squared correlation coefficient (R2) of 0.8823, adjusted squared correlation coefficient (R2adj) of 0.8528 and leave one out (LOO) cross validation coefficient (Q2cv) of 0.7566. The external validation was carried out to confirm the predictive power of the model and R2pred of 0.6901 was obtained. The validated model result above showed that the five descriptors which are GATS6c, VR3_Dze, minHCsats, RDF30m and Eze contributed positively to the activity. The result obtained will be very helpful for designing and synthesizing other derivatives with improved anti-HIV activities.