title: Antioxidant efficiency of oxovitisin, a new class of red wine pyranoanthocyanins, revealed through quantum mechanical investigations.
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.
authors.affiliation: Dipartimento di Scienze della Salute, Università degli Studi Magna Græcia di Catanzaro, Campus Universitario S. Venuta, Viale Europa, 88100 Catanzaro, Italy.
authors.forename: Stefano
authors.initials: S
authors.lastname: Alcaro
authors.forename: Sandro Giuseppe
authors.initials: SG
authors.lastname: Chiodo
authors.forename: Monica
authors.initials: M
authors.lastname: Leopoldini
authors.forename: Francesco
authors.initials: F
authors.lastname: Ortuso
mesh_terms: D000872:Anthocyanins / Q000737:chemistry*; D000975:Antioxidants / Q000737:chemistry*; D004583:Electrons; D005609:Free Radicals / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D007501:Iron / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D011753:Pyrones; D011789:Quantum Theory; D013816:Thermodynamics; D014920:Wine / Q000032:analysis*
chemical_list: D000872:Anthocyanins; D000975:Antioxidants; D005609:Free Radicals; D011753:Pyrones; C582296:oxovitisin; D006859:Hydrogen; D007501:Iron