A theoretical study on cellular antioxidant activity of selected flavonoids.

Yuzhi Rong, Zhengwu Wang, Jinhong Wu, Bo Zhao

School of Agriculture and Biology, Luh Bor. S. Research Center for Food Safety, Shanghai Jiaotong University, Shanghai 200240, PR China.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2012 Jul

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The antioxidant capacities of the selected flavonoids quercetin, luteolin and taxifolin have been investigated at density functional level of theory with the aim of verifying the cellular antioxidant activity (CAA) values representative of experimental findings. The selected flavonoids were believed to act through the H-atom transfer mechanism. Their potentiality of hydrogen abstraction was evaluated by computing the OH bond dissociation enthalpy (BDE) in gas-phase and in dimethylsulfoxide solution. Results indicate that the order of antioxidant efficacies calculated in this work is in agreement with that reported by experimental results of CAA. Time-dependent density functional theory (TDDFT) calculations were also performed both in gas-phase and in dimethylsulfoxide to reproduce the electronic UV-vis spectra of the selected flavonoids. Crown Copyright © 2012. Published by Elsevier B.V. All rights reserved.

Citation

Yuzhi Rong, Zhengwu Wang, Jinhong Wu, Bo Zhao. A theoretical study on cellular antioxidant activity of selected flavonoids. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2012 Jul;93:235-9