Quantitative Structure-Activity Relationships for Radical Scavenging Activities of Flavonoid Compounds by GA-MLR Technique

  • Om, Ae-Son (Department of Food & Nutrition, College of Human Ecology, Hanyang University) ;
  • Ryu, Jae-Chun (Laboratory of Cellular and Molecular Toxicology, Korea Institute of Science and Technology/University of Science and Technology) ;
  • Kim, Jae-Hyoun (Department of Health Science, School of Natural Science, Dongduk Women's University)
  • Published : 2008.06.30


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 $(R^2=0.788,\;Q^2_{cv}=0.699\;and\;Q^2_{ext}=0.577)$ and scavenging activity of reactive oxgen species (ROS) induced by $H_2O_2 (R^=0.829,\;Q^2_{cv}=0.754\;and\;Q^2_{ext}=0.573)$ 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.



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