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Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and \( {HO}_2/{O}_2^{-} \) radicals

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Abstract

Vitamin C is one of the most abundant exogenous antioxidants in the cell, and it is of the utmost importance to elucidate its mechanism of action against radicals. In this study, the reactivity of vitamin C toward OH and \( {HO}_2/{O}_2^{-} \) radicals in aqueous medium was analyzed by ab initio molecular dynamics using CPMD code. The simulations led to results similar to those of static studies or experiments for the pair of \( {HO}_2/{O}_2^{-} \) radicals but bring new insights for the reactivity with hydroxyl radical: the reaction takes place before the formation of an adduct and consists of two steps: first an electron is transferred to hydroxyl radical and then the ascorbyl radical loses a proton.

Reactivity of vitamin C toward hydroxyl and \( {HO}_2/{O}_2^{-} \) radicals

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Acknowledgments

The calculations were performed with an SGI computer and a cluster IBM P5-575 purchased with the funds of the Région Aquitaine, France. These computational facilities are provided by the “Pôle Modélisation” of the ISM and the MCIA (Mesocentre de Calcul Intensif Aquitain) of the University of Bordeaux. The Conseil Regional d’Aquitaine and the French Ministry of Research and Technology fund the two structures.

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  1. UMR 5255, Institut des Sciences Moléculaires, Université Bordeaux, 351 crs de la Libération, 33400, Talence, France

    Laure Lespade

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  1. Laure Lespade
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Correspondence to Laure Lespade.

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Lespade, L. Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and \( {HO}_2/{O}_2^{-} \) radicals. J Mol Model 23, 347 (2017). https://doi.org/10.1007/s00894-017-3501-y

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  • DOI: https://doi.org/10.1007/s00894-017-3501-y

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