Prediction of HIV-1 Protease Inhibitory Activity of (4-Hydroxy6-Phenyl-2-Oxo-2H-Pyran-3-yl) Thiomethanes: QSAR Study

In pursuit of better HIV-1 protease inhibitory agents, QSAR studies were performed on a series of (4-hydroxy-6-phenyl-2-oxo-2hpyran-3-yl) thiomethanes using WIN CAChe 6.1. Stepwise multiple linear regression analysis was performed to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validation. The best QSAR model was selected, having correlation coefficient (R) = 0.923 and cross-validated squared correlation coefficient (q2) = 0.743. The developed best QSAR model indicates that the hydrophobicity and ionization potential play an important role in the HIV-1 protease inhibitory activities.