Ukr.Biochem.J. 2015; Volume 87, #2, March-April

Quantum chemical modeling of antioxidant activity of glutathione interacting with hydroxyl- and superoxide anion radicals

N. V. Solovyova1, T. Y. Kuznetsova2

1Higher State Medical Educational Institution of Ukraine, Ukrainian Medical Stomatological Academy, Poltava, Ukraine;
2Yu. Kondratyuk Poltava National Technical University, Ukraine;

Following the analysis of the results of quantum chemical simulation of interaction between a GSH molecule and oxygen radicals •ОН and •ООˉ, it was found that it takes place through the acid-base mechanism, where GSH acts as a base towards •ОН, and as an acid towards •ООˉ. The results of quantum chemical calculations (electron density redistribution, energy characteristics) were correlated at the time of interaction of a GSH molecule with •ОН and •ООˉ with a change of macroscopic parameters of the 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 of the conducted nanoscale theoretical simulation.

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