Qsar modeling of synthetic antioxidant chromone derivatives using physicochemical and topological parameters

The study presents quantitative structure activity relationships (QSAR) study on A series of 7-hydroxy, 8-hydroxy and 7,8-dihydroxy synthetic chromone derivatives for their DPPH free radical scavenging activities. A training set of 36 synthetic chromone derivatives was subject to two-dimensional quantitative structure-activity relationship (2D-QSAR) studies using leave one out method(Loo method). Regression analysis was carried out using multiple regression analysis. A highly predictive and statistically significant model was generated. The modeling was done using physicochemical and topological parameters. The results are discussed on various statistical parameters. The predictive powers of the models were also discussed by using the method of cross-validation.Our best seven parameteric model having n=36,S.E=0.1767,R2=0.8637,R2A=0.8296,F-ratio=25.350,Q=5.2595. Our results shows that the model suggested by us using 2D QSAR technology is comparatively better than the result obtained by Weerasak Samee et. al. used 3D QSAR technique. Hence MLR method is better in the case when connectivity and information indices along with indicator and topological parameter are used as correlating parameters.