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Please use this identifier to cite or link to this item: http://dspace.utalca.cl/handle/1950/9446

Title: Why is quercetin a better antioxidant than taxifolin? Theoretical study of mechanisms involving activated forms
Authors: Osorio, E.
Perez, E.G.
Areche, C.
Ruiz, LM.
Cassels, B.K.
Florez, E.
Tiznado, W.
Keywords: Antioxidant
Quantum chemistry
Issue Date: May-2013
Publisher: SPRINGER, 233 SPRING ST, NEW YORK, NY 10013 USA
Citation: JOURNAL OF MOLECULAR MODELING Volume: 19 Issue: 5 Pages: 2165-2172 DOI: 10.1007/s00894-012-1732-5
Abstract: The stronger antioxidant capacity of the flavonoid quercetin (Q) compared with taxifolin (dihydroquercetin, T) has been the subject of previous experimental and theoretical studies. Theoretical work has focused on the analysis of hydrogen bond dissociation energies (BDE) of the OH phenolic groups, but consider mechanisms that only involve the transfer of one hydrogen atom. In the present work we consider other mechanisms involving a second hydrogen transfer in reactions with free radicals. The relative stability of the radicals formed after the first hydrogen transfer reaction is considered in discussing the antioxidant activity of Q and T. In terms of global and local theoretical reactivity descriptors, we propose that the radical arising from Q should be more persistent in the environment and with the capability to react with a second radical by hydrogen transfer, proton transfer and electron transfer mechanisms. These mechanisms could be responsible of the stronger antioxidant capacity of Q.
Description: Osorio, E (Osorio, Edison) [ 1 ] Univ Andres Bello, Dept Ciencias Quim, Fac Ciencias Exactas, Santiago, Chile/ [ 2 ] Univ Talca, Ctr Bioinform & Simulac Mol, Talca, Chile
URI: http://dspace.utalca.cl/handle/1950/9446
ISSN: 1610-2940
Appears in Collections:Artículos en publicaciones ISI - Universidad de Talca

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