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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 (а1Δg) 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". |
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Editor-in-chief |
Sergey Aleksandrovich MIROSHNIKOV |
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