Volume 8, Number 3, p.p. 85–88
Quantum-chemical modelling of the mechanism of pyrimidine nucleotide biosynthesis
Jumber Kereselidze1 and Zurab Pachulia2
1 Department of Chemistry, Tbilisi State University, 0128 Tbilisi, Georgia
2 Department of Chemistry, Sokhumi University, 0114 Tbilisi, Georgia
The energetic and structural characteristics of the individual stages of the biosynthesis of pyrimidine nucleotides were calculated by means of density functional theory (DFT) in a reaction coordinate mode. Based on the calculated data a model of the biosynthetic mechanism was developed. Each stage is characterized by the breakage of old bonds and the formation of new ones, as well as the transfer of protons and other functional groups. Typically, a water molecule is used as the proton exchange agent. Our model can be applied to devising rational syntheses of pyrimidine nucleotides.
Keywords: DFT, water
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