Ukr.Biochem.J. 2015; Volume 87, Issue 2, Mar-Apr, pp. 156-162


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.

Keywords: , , , ,


  1. Chesnokova NP, Ponukalyna EV, Byzen­kova MN. Molecular-cellular mechanisms of inactivation of free radicals in biological systems. Adv Curr Nat Sci. 2006;(7):29-36. (In Russian).
  2. Belenychev IF, Gubskiy YI, Levitsky EL. Regulation of antioxidant homeostasis and detoxification system of the body of the hormone melatonin. The role of melatonin-dependent receptors in the realization of this function. Mod Probl Toxicol. 2003;(2):2-16. (In Russian).
  3. Boveris A. Determination of the production of superoxide radicals and hydrogen peroxide in mitochondria. Methods Enzymol. 1984;105:429-35. PubMed, CrossRef
  4. Mahyn DV, Izmailov DYu, Popov IN, Vladimirov YuA. Photochemilumenescence as a method of studying the antioxidant activity in biological systems. Mathematical modeling. Probl Med Chem. 2000;46(4):61-66. (In Russian).
  5. Ehlenfeldt MK, Prior RL. Oxygen radical absorbance capacity (ORAC) and phenolic and anthocyanin concentrations in fruit and leaf tissues of highbush blueberry. J Agric Food Chem. 2001 May;49(5):2222-7. PubMed, CrossRef
  6. Korotkova EI, Karbainov YuA, Shev­chuk AV. Study of antioxidant properties by voltammetry. J Electroanal Chem. 2002 Jan;518(1):56-60. CrossRef
  7. Korotkova EI, Karbainov YA, Avramchik OA. Investigation of antioxidant and catalytic properties of some biologically active substances by voltammetry. Anal Bioanal Chem. 2003 Feb;375(3):465-8. PubMed
  8. Bachuryn SO. Medico-chemical approaches directed search of drugs for the treatment and prevention of Alzheimer’s disease. Probl Med Chem. 2001;47(2):155-197. (In Russian).
  9. Prutz WA, Butler J, Land EJ. The glutathione free radical equilibrium mediating electron transfer to Fе(III) – cytochrome. Biophys Chem. 1994;49(2):101-111. CrossRef
  10. Kulinskiy VI, Kolesnychenko VI. The biolo­gical role of glutathione. Uspekhi Sovremennoi Biologii. 1990;51(1(4)):20-33. (In Russian)
  11. Anderson ME. Glutathione: an overview of biosynthesis and modulation. Chem Biol Interact. 1998 Apr 24;111-112:1-14. Review. PubMed, CrossRef
  12. Shapoval GS, Myronyuk I E, Thunder VF, Kruglyak OS. Electrochemical modeling of redox-reaction of glutathione. J Gen Chem. 2008;78(12):2040-2044. (In Russian).
  13. Kolisnyk MI, Colisnic HV, Niedziolka J, Vlizlo VV. Oxygen active forms that their rolein cells metabolism. Anim Biol. 2009;11(1-2):59-67. (In Ukrainian).
  14. Granovsky AA. Firefly and PC GAMESS  /Firefly version 8.0.1. [Electronic resource]. − Access mode // /gran/games/forum/ discussion.html.
  15. Kuznetsova T. Y., Solovyova N. V. Simulation of antioxidant properties of melatonin and glutathione in contact with hydroxy radicals. Urgent Probl Mod Med.: News Ukr. Med. Stomat. Acad. 2012;12(1-2(37-38)):189-193. (In Russian).
  16. Shapoval GS, Kruglyak O S, Kuznetso­va TYu, Soloviev VV, Nestyuk NV. Electrocatalytic oxidation of natural endogenous antioxidants. Catal Petrochem. 2009;(17):31-38. (In Russian).

Creative CommonsThis work is licensed under a Creative Commons Attribution 4.0 International License.