QSAR Studies on HIV-1 Protease—A Battle against HIV Using Computational Chemistry

HIV/AIDS is a major public health problem. Despite the advances in HIV treatment, the cure for all HIV patients still possesses a major challenge, which needs to be surpassed in coming years. One attractive target is HIV-1 Protease. Herein we report a new series of HIV-1 Protease Inhibitors incorporating stereo chemically defined tetrahydrofuran-tertiary amine-acetamide P2 ligand. Structure activity relationship studies like 2D QSAR, ADME studies and Molecular Docking were performed to design a chemical entity. A total of 37 compounds were chosen for this study divided into Training and Test set. A total of 27 training set molecules were taken for the SAR analysis (2D QSAR). The model was seen to have an incredible Correlation coefficient (R = 0.942) and also exhibited good predictive power confirmed by the high value of cross validated correlation coefficient (Q2 = 0.701). The outcome of this study gives us an insight for designing novel and peculiar HIV-1 Protease Inhibitors and provides us a guideline for designing compounds with improved novel HIV virus inhibitory potential.