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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.
- 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