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KMID : 1034820080040020170
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Molecular & Cellular Toxicology
2008 Volume.4 No. 2 p.170 ~ p.176
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Quantitative Structure-Activity Relationships for Radical Scavenging Activities of Flavonoid Compounds by GA-MLR Technique
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Om Ae-Son
Ryu Jae-Chun
Kim Jae-Hyoun
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Abstract
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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 and scavenging activity of reactive oxgen species (ROS) induced by 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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KEYWORD
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DPPH, Flavonoids, Radical scavenging activity, Reactive oxygen species (ROS), QSAR
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