QSAR analysis of 5-aryl thiazolidine-2,4-diones as PPAR-<img src='/image/spc_char/alpha.gif' border=0> and PPAR-<img src='/image/spc_char/gamma2.gif' border=0> agonists

Abstract

1242-1249A quantitative structure activity relationship (QSAR) study on a series of analogs of 5-arylthiazolidine-2, 4-diones with activity on PPAR- and PPAR- has been made using combination of various thermodynamic, electronic and spatial descriptors. Several statistical regression expressions are obtained using multiple linear regression analysis. The best QSAR model is further validated by leave one out cross validation method. The studies reveal that for dual PPAR-/ activity modification at R2 position in molecule is more favourable and also lower value of resultant dipole moment play a key role in activity. Thus, QSAR brings important structural insight to aid the design of dual PPAR-/ receptor agonist