Antioxidant Efficiency of Oxovitisin, a New Class of Red Wine Pyranoanthocyanins, Revealed through Quantum Mechanical Investigations

作者：Alcaro Stefano; Chiodo Sandro Giuseppe^*; Leopoldini Monica; Ortuso Francesco

来源：Journal of Chemical Information and Modeling, 2013, 53(1): 66-75.

DOI：10.1021/ci300354s

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.

• 出版日期2013-1