title: Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors.
abstract: A QSAR model to predict the antioxidant activity of flavonoid compounds was developed. New electronic structure descriptors which are Fukui indices are correlated to the radical scavenging of flavonoids. These indices are obtained at DFT/B3LYP level of chemical quantum theory. The logIC50 experimental values of antioxidant activity are taken from the literature. The model is based on the multilinear regression method. Both experimental and calculated data of 36 flavonoids compounds were analyzed. A good correlation coefficient (R(2) = 0.8159) is obtained and the antioxidant activities of test compounds are well predicted.
authors.affiliation: Phytochemistry & Organic Synthesis Laboratory, University of Bechar, 08000, Bechar, Algeria, h.djeradi@yahoo.fr.
authors.forename: Houria
authors.initials: H
authors.lastname: Djeradi
authors.forename: Ali
authors.initials: A
authors.lastname: Rahmouni
authors.forename: Abdelkrim
authors.initials: A
authors.lastname: Cheriti
mesh_terms: D000818:Animals; D000975:Antioxidants / Q000737:chemistry / Q000494:pharmacology*; D049109:Cell Proliferation / Q000187:drug effects; D003198:Computer Simulation; D004305:Dose-Response Relationship, Drug; D005419:Flavonoids / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D020128:Inhibitory Concentration 50; D016014:Linear Models; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results
chemical_list: D000975:Antioxidants; D005419:Flavonoids