SPECTROPHOTOMETRIC ANTIOXIDANT BIOASSAY AND MOLECULAR MODELING STUDIES OF ETHYL 4-SUBSTITUTED-1, 4, 5, 6, 7, 8-HEXAHYDRO-2, 7, 7-TRIMETHYL-5-OXOQUINOLINE-3-CARBOXYLATE DERIVATIVESAbstract
4-Aryl-hexahydroquinolines in vitro antioxidant properties were evaluated by spectrophotometric method. This method is based on the charge transfer complex which is formed between 4-aryl-hexahydroquinolines and chloranil. AM1 and PM3 semi empirical methods were used to estimate different physicochemical parameters. The antioxidant activity was correlated with these physicochemical parameters and different QSAR models were generated. Docking studies were also performed in the active site of prenyl transferase to identify the structural features of the antioxidants. Docking scores with appreciable binding energy values also exactly correlated with the experimental activity. The chemscore estimated by Gold Software was found to have a good correlation with the experimental activity. The Docking and QSAR results reveal that the electron donating substituents on benzene ring were responsible to improve the antioxidant activity of the molecules.
R. Macha*, K. Ravindrachary, G. P. L. Jayasree and P. Tigulla
Department of Chemistry, Osmania University, Hyderabad, Telangana, India.
29 April, 2017
08 July, 2017
25 July, 2017
01 January, 2018