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Quantitative Structure-Activity Relationship (QSAR) of Antioxidative Anthocyanidins and Their Glycosides  

Chang, Hyun-Joo (Korea Food Research Institute)
Choi, Eun-Hye (Korea Food Research Institute)
Chun, Hyang-Sook (Korea Food Research Institute)
Publication Information
Food Science and Biotechnology / v.17, no.3, 2008 , pp. 501-507 More about this Journal
Abstract
The quantitative structure-activity relationships (QSAR) study of antioxidative anthocyanidins and their glycosides were evaluated using 4 different assays of Trolox equivalent antioxidant capacity (TEAC), superoxide radical ($O_2^{{\cdot}-}$), hydrogen peroxide ($H_2O_2$), and peroxynitrite radical ($ONOO^-$) scavenging with TSAR software. Four models were developed with significant predictive values ($r^2$ and p value), which indicated that the antioxidant activities were mainly governed by the 3-dimensional structural energy (torsional energy), constitutional properties (the number of hydroxyl and methyl groups), and electrostatic properties (heat of formation, and dipole, quadrupole, and octupole components). This QSAR approach could contribute to a better understanding of structural properties of anthocyanidins and their glycosides that are responsible for their antioxidant activities. It might also be useful in predicting the antioxidant activities of other anthocyanins.
Keywords
anthocyanidin; anthocyanin; antioxidative; radical-scavenging; quantitative structure-activity relationship (QSAR);
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Times Cited By Web Of Science : 2  (Related Records In Web of Science)
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