Ab initio and DFT calculations on the initial step in thiamin catalysis

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• 作者：Friedemann ; Rudolf ; Naumann ; Stefan
• 关键词：Tautomers ; Protonation and deprotonation energy ; Reaction coordinate ; Transition state ; HF-SCF/6-31G* ; Hartree&ndash ; Fock self consistent field method with basis set 6-31G* ; MP2 ; second order Mø ; ller&ndash ; Plesset perturbation theory ; DFT ; density f
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2003
• 出版时间：July 25, 2003
• 年：2003
• 卷：630
• 期：1-3
• 页码：275-281
• 全文大小：135 K

文摘

The diphosphate ester (ThDP) of thiamin (vitamin B₁) is an important cofactor of enzymes within the carbohydrate metabolism. The initial reaction step shared by all ThDP-dependent enzymes is the deprotonation of the C2–H of the thiazolium ring. The replacement of the 4′-amino group by a hydroxyl one in the pyrimidine ring leads to the oxy-ThDP analogue which is known as an antagonist in thiamin catalysis.