Kazaeva A.N., Kobzev G.I., Sviridovа T.G., Gryazeva I.V., Sviridov A.P.
STUDY OF THE MECHANISM OF PRO– AND ANTIOXIDANT ACTIVITY OF 1,3-DIHYDROXY-5-METHYLBENZENE ^{[№ 10 ' 2013]}
Method MCSCF (multiconfiguration self-consistent field method) simulated the interaction of 1,3-dihydroxy-5-methylbenzene (C1-AHB) and its phenoxyl radical (C1-AHB^•) with some reactive forms of oxygen. According to the results of quantum chemical calculations of activation barriers of direct and inverse reactions shown antioxidant activity of C1-AHB towards hydroxyl (OH^•), hydroperoxide (HO₂^•) radicals and singlet oxygen ¹O₂ and the predicted antioxidant phenoxyl radical C1-AHB^• against hydroperoxide radical HO₂^•. At the same time the opportunity of pro-oxidant effect of C1-AHB against singlet oxygen ¹O₂ (а¹Δ_g) to generate a response in the last ¹C1-AHB^• + ¹HO₂^• = ¹C1-AHB + ¹O₂. The calculated data are experimentally confirmed in a model system "Peroxidase — H₂O₂ — Luminol".