Abstract

Hydrophobic, topological and steric parameter based QSAR study on peptidic HIV-protease inhibitors

Author(s): P.P.Singh, V.K.Sahu, Pratibha Singh, R.K.Singh

Anti-HIV drug discovery has been increasingly focusing on HIV-protease as a potential therapeutic target. QSAR study of three sets of peptidic HIV-protease inhibitors has been studied. The descriptor that have been used are log P for the measurement of pharmacokinetics, topological indices (chi0v and chi1v and KierA1) for themolecular structure quantization, and steric parameters (MR and MW) for the measurement of electronic effect and dipole-dipole interaction at the active site. The values of descriptors that have been used for QSAR models have been evaluated by CAChe software using the by PM3 method. The relationship between various descriptors and inhibitory activity has been presented. The combination of descriptors that provide best QSAR model and have correlation coefficient value above 0.80 is log P, chi1v, KierA1 and MR. The compounds having higher inhibitory activity have been identified on the basis of pharmacokinetics.