Study of the action of flavonoids on xanthine-oxidase by molecular topology.
A study was performed on xanthine-oxidase inhibition by 22 flavonoids, including flavones, flavonols, flavanones, and chalcones, using UV spectroscopy for experimental data and molecular topology to establish the structure-activity relationship (SAR) model. The flavonoids were classified into four groups according to their activity on xanthine-oxidase (inactive, low, significant, or high), and linear discriminant analysis was used to classify each compound within a group. The results led to a very good model, which was able to classify correctly as xanthine oxidase inhibitors, along with a test set of molecules including a variety of different compounds such as allopurinol, caffeic acid, esculetin, and alloxantin.
Ponce
A M
AM
Department of Chemistry, Faculty of Chemistry, Biochemistry and Pharmacy, National University of San Luis, Argentina.
Blanco
S E
SE
Molina
A S
AS
García-Domenech
R
R
Gálvez
J
J
D000818:Animals; D016002:Discriminant Analysis; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D005419:Flavonoids / Q000737:chemistry* / Q000494:pharmacology*; D066298:In Vitro Techniques; D008956:Models, Chemical; D013056:Spectrophotometry, Ultraviolet; D013329:Structure-Activity Relationship; D014969:Xanthine Oxidase / Q000037:antagonists & inhibitors*
D004791:Enzyme Inhibitors; D005419:Flavonoids; D014969:Xanthine Oxidase