Mechanism of cysteine oxidation by a hydroxyl radical: a theoretical study

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Mironel Enescu, Bruno Cardey

Abstract

Cysteine oxidation by HO(.) was studied at a high level of ab initio theory in both gas phase and aqueous solution. Potential energy surface scans in the gas phase performed for the model system methanethiol+HO(.) indicate that the reactants can form two intermediate states: a sulfur-oxygen adduct and a hydrogen bound reactant complex. However these states appear to play a minor role in the reaction mechanism as long as they are fast dissociating states. Thus the main reaction channel predicted at the QCISD(T)/6-311+G(2df,2pd) level of theory is the direct hydrogen atom abstraction. The reaction mechanism is not perturbed by solvation which was found to induce only small variations in the Gibbs free energy of different reactant configurations. The larger size reactant system cysteine+HO* was treated by the integrated molecular orbital+molecular orbital (IMOMO) hybrid method mixing the QCISD(T)/6-311+G(2df,2pd) and the UMP2/6-311+G(d,p) levels of theory. The calculated potential energy, enthalpy, and Gibbs free energy barriers are slightly different from those of methanethiol. The method gave a rate constant for cysteine oxidation in aqueous solution, k=2.4 x 10(9) mol(-1) dm(3) s(-1), which is in good agreement with the experim...Continue Reading

References

Sep 6, 2002·Biochemical Pharmacology·Dale A Dickinson, Henry Jay Forman
Aug 31, 2004·The Journal of Chemical Physics·Baron PetersArup Chakraborty
May 11, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Bruno Cardey, Mironel Enescu

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Citations

Nov 21, 2015·The Journal of Physical Chemistry. B·Jon UrangaJon M Matxain
Apr 1, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Bruno Cardey, Mironel Enescu
May 25, 2011·Free Radical Biology & Medicine·Goedele Roos, Joris Messens
Dec 4, 2013·Physical Chemistry Chemical Physics : PCCP·Luisa HayaJose S Urieta
May 14, 2016·Environmental Science & Technology·Chiheng ChuKristopher McNeill
May 20, 2008·Clinical Orthopaedics and Related Research·Seema A KattayaJames Slama
Mar 14, 2019·Metallomics : Integrated Biometal Science·Thibault MinerviniMironel Enescu
Jul 19, 2020·Proceedings of the National Academy of Sciences of the United States of America·Sarju AdhikariYu Xia
Nov 3, 2016·Physical Chemistry Chemical Physics : PCCP·Jon UrangaJon I Mujika
Apr 21, 2018·The Journal of Physical Chemistry. B·Jon UrangaJon M Matxain
Dec 7, 2018·The Journal of Physical Chemistry. a·Fatemeh Keshavarz, Elham Mazarei
Jan 26, 2007·The Journal of Physical Chemistry. a·Bruno Cardey, Mironel Enescu

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