Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and HO2/O2− radicals View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2017-12

AUTHORS

Laure Lespade

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 [Formula: see text] 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 [Formula: see text] 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. Graphical Abstract Reactivity of vitamin C toward hydroxyl and [Formula: see text] radicals. More... »

PAGES

347

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-017-3501-y

DOI

http://dx.doi.org/10.1007/s00894-017-3501-y

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1092803819

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/29164345


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