title: Chemometric modeling of free radical scavenging activity of flavone derivatives.
abstract: The present work deals with the chemometric modeling of antioxidant molecules belonging to the class of flavone derivatives employing the quantitative structure-activity relationship (QSAR) technique. A QSAR model was initially built based on the Fujita-Ban method with the training set molecules. Due to the inability of the Fujita-Ban type model to predict satisfactorily the activity of the test set molecules, further QSAR models were built using different chemometric tools (genetic function approximation, genetic partial least squares) with additional descriptors viz., topological, structural, spatial and quantum chemical ones. The statistically significant models thus developed suggest that hydroxy and methoxy substituents at certain specified positions of the A and B rings of the flavone moiety chiefly influence the antioxidant activity of these molecules.
authors.affiliation: Drug Theoretics and Cheminformatics Lab, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Raja S C Mullick Road, Kolkata 700 032, India.
authors.forename: Indrani
authors.initials: I
authors.lastname: Mitra
authors.forename: Achintya
authors.initials: A
authors.lastname: Saha
authors.forename: Kunal
authors.initials: K
authors.lastname: Roy
mesh_terms: D000975:Antioxidants / Q000737:chemistry / Q000494:pharmacology; D047309:Flavones / Q000737:chemistry / Q000494:pharmacology*; D016166:Free Radical Scavengers / Q000737:chemistry / Q000494:pharmacology*; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000975:Antioxidants; D047309:Flavones; D016166:Free Radical Scavengers