Quantitative structure-activity relationships for radical scavenging activities of flavonoid compounds by GA-MLR technique
- Authors
- Om, Ae-Son; Ryu, Jae-Chun; Kim, Jae-Hyoun
- Issue Date
- Jun-2008
- Publisher
- KOREAN SOCIETY TOXICOGENOMICS & TOXICOPROTEOMICS-KSTT
- Keywords
- DPPH; flavonoids; radical scavenging activity; reactive oxygen species (ROS); OSAR
- Citation
- MOLECULAR & CELLULAR TOXICOLOGY, v.4, no.2, pp.170 - 176
- Indexed
- SCIE
KCI
OTHER
- Journal Title
- MOLECULAR & CELLULAR TOXICOLOGY
- Volume
- 4
- Number
- 2
- Start Page
- 170
- End Page
- 176
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/178598
- ISSN
- 1738-642X
- 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.
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