Quantitative structure-activity relationships for radical scavenging activities of flavonoid compounds by GA-MLR technique

Abstract

The quantitative structure-activity relationship (QSAR) of a set of 35 flavonoid compounds presenting antioxidant activity was established by means of Genetic Algorithm-Multiple Linear Regression (GA-MLR) technique. Four-parametric models for two sets of data, the 1,1-diphenyl-2-picryl hydrazyl (DPPH) radical scavenging activity (R-2=0.788, Q(cv)(2),=0.699 and Q(ext)(2)=0.577) and scavenging activity of reactive oxygen species (ROS) induced by H2O2 (R-2=0.829, Q(cv)(2)= 0.754 and Q(ext)(2)=0.573) were obtained with low external predictive ability on a mass basis, respectively. Each model gave some different mechanistic aspects of the flavonoid compounds tested in terms of the radical scavenging activity. Topological charge, H-bonding complex and deprotonation processes were likely to be involved in the radical scavenging activity.