The inactivation of lipid peroxide radical by quercetin. A theoretical insight

文献情報

出版日 2010-03-29

DOI 10.1039/B924521A

インパクトファクター 3.676

著者

Sandro G. Chiodo, Monica Leopoldini, Nino Russo, Marirosa Toscano

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要旨

The effectiveness of naturally occurring antioxidant quercetin in the inactivation of the damaging lipid peroxide radical was investigated by means of hybrid density functional based approach, using the direct dynamics method, where the thermal rate constants were calculated using variational transition-state theory with multidimensional tunneling. H-atom abstraction in quercetin by CH3OO˙ peroxide occurs preferentially at the 4′OH phenolic site, from both kinetic and thermodynamic points of view. In principle, the narrowness of the obtained adiabatic potential-energy profile makes the occurrence of a significant tunnelling contribution possible. In fact, this contribution enhances the value of the computed rate constant at 300 K from 1.94 × 101 to 9.63 × 103 M−1 s−1 indicating that quercetin is a potent natural antioxidant in trapping and scavenging free radicals.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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