QSAR modeling of bifunctional quinolonyl diketo acid derivatives as integrase inhibitors

Abstract

The recent interests in the development of novel and potent bifunctional quinolonyl diketo acid derivatives as integrase inhibitors for the treatment of HIV-1 infection-inhibiting 3′ processing and strand transfer in the virus have been explored using classical Quantitative Structure Activity Relationship (QSAR) tools in an attempt to delve into the quantitative contribution pattern of different substituent in the diketo quinoline ring to the activities. Various physico-chemical parameters have been used along with the appropriate indicator and/or integer variables to develop QSAR equations. The models developed were of acceptable statistical quality and predictive potential. The results show that for response variables, presence of 3D-Morse, WHIM, Topological and RDF descriptors contributes significantly towards the 3′-processing and strand transfer process inhibitory activities.