Hydrogen-Bonded Interactions in the Systems L-Cysteine - H2SeO3 and L-Cysteine -H2SeO4: A DFT Study

Alexei N. Pankratov, Nikolay A. Bychkov and Olga M. Tsivileva
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Alexei N. Pankratov: Institute of Chemistry, N. G. Chernyshevskii Saratov State University, Saratov, Russia
Nikolay A. Bychkov: Institute of Chemistry, N. G. Chernyshevskii Saratov State University, Saratov, Russia
Olga M. Tsivileva: Laboratory of Microbiology, Institute of Biochemistry and Physiology of Plants and Microorganisms, Russian Academy of Sciences, Saratov, Russia

International Journal of Chemoinformatics and Chemical Engineering (IJCCE), 2011, vol. 1, issue 2, 66-76

Abstract: Using the density functional theory method at the B3LYP/6-31G(d,p) level of theory, the formation of hydrogen-bonded complexes of L-cysteine with selenious and selenic acids has been studied. In both cases of selenium-containing acids, the complexes occur preferably by cysteine carboxylic group, therewith the enthalpy of formation values consist from –19 to –21 kcal/mol, and free energy from –6 to –9 kcal/mol. Probably, the initial act of interaction in the system hydroxyl-containing selenium compound - a-amino acid, proceeding with mutual orientation of the reactants molecules and intermolecular hydrogen bonds formation, serves as a prerequisite for the thiol group capability of participating in the subsequent stages (including more completed transformations) of biologically important reactions.

Date: 2011
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