An Approach to QSAR Modeling on the Radical Scavenging Activity of Flavonoid Compounds

Abstract

A Quantitative Structure-Activity Relationship (QSAR) study has been discussed for flavonoids belonging to different groups such as isoflavons, flavons, flavonols, flavanons to predict the radical scavenging activity. Many types of descriptors are calculated from different optimization levels. The Genetic Algorithm (GA), Principle Component Analysis (PCA) and Multiple Linear Regression Analysis (MLRA) are mostly used to select the descriptors and to generate the correlation models that relate the structural features to the biological activities. The position of the OH groups, number of OH substituents, half-wave potential, ELUMO (or EHOMO) play an important role in predict antioxidant activity by flavonoids. These models are expected to be useful for screening of polyphenolic antioxidants. This review introduces the concept behind QSAR study, points out ploblems, and introduces several techniques discovered regarding flavonoids. (Cancer Prev Res 12, 154-162, 2007)