title: Quantitative structure-antioxidant activity relationships of flavonoid compounds.
abstract: A quantitative structure-antioxidant activity relationship (QSAR) study of 36 flavonoids was performed using the partial least squares projection of latent structures (PLS) method. The chemical structures of the flavonoids have been characterized by constitutional descriptors, two-dimensional topological and connectivity indices. Our PLS model gave a proper description and a suitable prediction of the antioxidant activities of a diverse set of flavonoids having clustering tendency.
authors.affiliation: Bio-oxidation Group, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary.
authors.forename: Orsolya
authors.initials: O
authors.lastname: Farkas
authors.forename: Judit
authors.initials: J
authors.lastname: Jakus
authors.forename: Károly
authors.initials: K
authors.lastname: Héberger
mesh_terms: D000975:Antioxidants / Q000737:chemistry* / Q000145:classification / Q000502:physiology*; D005419:Flavonoids / Q000737:chemistry* / Q000145:classification / Q000502:physiology*; D016018:Least-Squares Analysis; D019787:Linoleic Acid / Q000037:antagonists & inhibitors / Q000378:metabolism; D008954:Models, Biological; D008956:Models, Chemical; D008958:Models, Molecular; D010084:Oxidation-Reduction / Q000187:drug effects; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D019207:beta Carotene / Q000037:antagonists & inhibitors / Q000378:metabolism
chemical_list: D000975:Antioxidants; D005419:Flavonoids; D019207:beta Carotene; D019787:Linoleic Acid