3D-QSAR Study Of Some 5, 6-Dihydropyran-2-Ones As Protease Inhibitors
S Kumar [email protected]
In the present study three dimensional quantitative structure activity relationship studies were performed on a series of 5,6-dihydropyran-2-ones as HIV protease inhibitors using CS Chem Office Version 6.0. Multiple linear regression analysis was performed to derive quantitative structure activity relationship models which were further evaluated internally as well as externally for the prediction of activity. The best quantitative structure activity relationship model was selected having a correlation coefficient (r) of 0.8285 and cross-validated correlation coefficient (Q2) of 0.5169. The study indicates that thermodynamic descriptors (torsion energy, total energy, molar refractivity and Vander Waals energy) and electronic descriptor (lowest unoccupied molecular orbital) play an important role for the HIV Protease binding affinities. The information generated from the present study may be useful in the design of more potent protease inhibitors as antiHlV agents.