QUANTUM CHEMICAL MODELING OF ANTIOXIDANT ACTIVITY OF GLUTATHIONE INTERACTING WITH HYDROXYL- AND SUPEROXIDE ANION RADICALS.

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.