title: QUANTUM CHEMICAL MODELING OF ANTIOXIDANT ACTIVITY OF GLUTATHIONE INTERACTING WITH HYDROXYL- AND SUPEROXIDE ANION RADICALS.
abstract: Following the analysis of the results of quantum chemical simulation of interaction between a GSH molecule and oxygen radicals ∙OH and ∙OO-, it was found that it takes place through the acid-base mechanism, where GSH acts as a base towards ∙OH, and as an acid towards ∙OO-. The results of quantum chemical calculations (electron density redistribution, energy characteristics) were correlated at the time of interaction of a GSH molecule with ∙OH and ∙OO- with a change of macroscopic parameters ofthe process of free oxygen, radical electroreduction in the presence of GSH (potential and maximum current of reduction waves), which is a direct experimental macroscale, evidence of results ofthe conducted nanoscale theoretical simulation.
authors.forename: N V
authors.initials: NV
authors.lastname: Solovyova
authors.forename: T Y
authors.initials: TY
authors.lastname: Kuznetsova
mesh_terms: D005978:Glutathione / Q000737:chemistry*; D017665:Hydroxyl Radical / Q000737:chemistry*; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*; D013481:Superoxides / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D013481:Superoxides; D017665:Hydroxyl Radical; D005978:Glutathione; D010100:Oxygen