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Journal of Structural Chemistry

2010 year, number 6

A Quantum chemical STUDY of the interaction of monomethyl mercury cation with G, H, S, and Y amino acids

V. A. Shagun, V. I. Smirnov, L. G. Shagun
Keywords: quantum chemical calculation, monomethylmercury cation, amino acid, reaction mechanism
Pages: 1073-1083


Within DFT(B3LYP) methods, the potential interaction surface of a monomethyl mercury cation with G, H, S, and Y amino acids entering into the composition of the active cavity of acetylcholinesterase is studied. The preference for different centeres of amino acids for the interaction with the metal atom is investigated. The principal possibility of Cα-deprotonation of amino acid as a result of the interaction with the electronegative carbon center of methylmercury is analyzed. The effect of deprotonation is shown to cause demethylation of methylmercury. Iterative action is assumed to occur in Hg(II) and MeHg+ biochemical objects, which explains the high toxicity of microconcentrations of these compounds.