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1 Polish Journal of Chemistry

1 2007

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Tautomeric Equilibria and pi-Electron Delocalization for the Substrate (Pyruvate) and Inhibitor (Oxamate) of Lactate Dehydrogenase - DFT Studies

Raczyńska E. D., Duczmal K., Hallmann M.

Polish Journal of Chemistry

2007

Vol. 81, nr 9

1655-1666

Keto-enol tautomerism for the substrate (pyruvate) of lactate dehydrogenase (LDH) and amideiminol tautomerism for its inhibitor (oxamate) were studied at the DFT(B3LYP)/6-31++G(d,p) level. Both anions (and also both radicals) prefer the C=O forms, i.e. the keto and amide form, respectively. The OH forms (enolpyruvate and iminoloxamate) have higher Gibbs free energies. Their amounts in the tautomeric mixtures are larger than 0.01% for anions and lower than 0.001% for radicals. pi-Electron delocalization for OCO fragments is greater than that for XCO fragments for both anions and radicals.