QSAR STUDY OF INDANE-URIEDO-THIOISOBUTYRIC ACIDS AS A PPARα AGONISTS
Keywords:
QSAR, Indane-uriedo-thioisobutyric acids analogues, Peroxisome proliferator-activated receptor-α (PPARα)Abstract
In pursuit of better a PPARα agonist agent, QSAR studies were performed on a series of indane-uriedo-thioisobutyric acids analogues. 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) = 0.9155, standard error of estimation (SEE) = 0.368 and cross validated squared correlation coefficient (q2) = = 0.8067. Standard error of squared correlation coefficient (r2 se) = 0.2777.The predictive ability of the selected model was also confirmed by leave one out cross validation. The QSAR model indicates that the dielectric energy, connectivity index 1, dipole vector Y, dipole vector Z, and HOMO energy play an important role for the A1 receptor antagonist activities. The results of the present study may be useful on the designing of more indane-uriedo-thioisobutyric acids analogues; PPARα agonists analogues as an antidibetic agents.