Title
Why is quercetin a better antioxidant than taxifolin? Theoretical study of mechanisms involving activated forms
Date Issued
01 May 2013
Access level
metadata only access
Resource Type
journal article
Author(s)
Universidad de Chile
Publisher(s)
Springer Verlag
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. © Springer-Verlag Berlin Heidelberg 2012.
Start page
2165
End page
2172
Volume
19
Issue
5
Language
English
OCDE Knowledge area
Protección y nutrición de las plantas
AgronomÃa
Subjects
Scopus EID
2-s2.0-84886565653
PubMed ID
Source
Journal of Molecular Modeling
ISSN of the container
16102940
Sponsor(s)
This work was partially funded by the Millennium Scientific Initiative (Ministerio de EconomÃa, Fomento y Turismo) (Grant P10-035-F), Fondo Nacional de Desarrollo CientÃfico y Tecnológico (Grants: 11090431 and 11110241) and The Research Office of the University of MedellÃn, project 626. E.O. thanks to the Fondo de atracción a Postdoctorado, Universidad de Talca.
Sources of information:
Directorio de Producción CientÃfica
Scopus