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Antioxidant efficiency of oxovitisin, a new class of red wine pyranoanthocyanins, revealed through quantum mechanical investigations.

Antioxidant efficiency of oxovitisin, a new class of red wine pyranoanthocyanins, revealed through quantum mechanical investigations.

Authors :
Alcaro S
Chiodo SG
Leopoldini M
Ortuso F
Source :
Journal of chemical information and modeling [J Chem Inf Model] 2013 Jan 28; Vol. 53 (1), pp. 66-75. Date of Electronic Publication: 2013 Jan 16.
Publication Year :
2013

Abstract

Oxovitisin is a natural antioxidant present in aged wine and comes from the chemical transformation undergone by anthocyanins and pyranoanthocyanins. Its antioxidant radical scavenging capacity was theoretically explored by density functional theory (DFT)/B3LYP methods. The O-H bond dissociation energy (BDE), the ionization potential (IP), the proton affinity (PA), and the metal-oxovitisin binding energy (BE) parameters were computed in the gas-phase and in water and benzene solutions. Results provided molecular insight into factors that influence radical scavenging potential of this new class of anthocyanins.

Details

Language :
English
ISSN :
1549-960X
Volume :
53
Issue :
1
Database :
MEDLINE
Journal :
Journal of chemical information and modeling
Publication Type :
Academic Journal
Accession number :
23286732
Full Text :
https://doi.org/10.1021/ci300354s