THEORETICAL STUDY OF NUCLEOSIDE5´-PHOSPHORAZOLIDE-2´,3´-CYCLO(THIO)CARBONATE FORMATION POSSIBILITY IN REACTION OF NUCLEOTIDES AND N,N´-ACYLBISAZOLES BY QUANTUM-CHEMICAL METHODS

I.V. Lazareva; Лазарева И.В.; Z.P. Belousova; Белоусова З.П.; Yu.P. Zarubin; Зарубин Ю.П.; P.P. Purygin; Пурыгин П.П.

doi:10.18287/2541-7525-2014-20-3-148-153

THEORETICAL STUDY OF NUCLEOSIDE5´-PHOSPHORAZOLIDE-2´,3´-CYCLO(THIO)CARBONATE FORMATION POSSIBILITY IN REACTION OF NUCLEOTIDES AND N,N´-ACYLBISAZOLES BY QUANTUM-CHEMICAL METHODS

Authors: Lazareva I.¹, Belousova Z.¹, Zarubin Y.¹, Purygin P.¹
Affiliations:
1. Samara State University
Issue: Vol 20, No 3 (2014)
Pages: 148-153
Section: Articles
URL: https://journals.ssau.ru/est/article/view/4577
DOI: https://doi.org/10.18287/2541-7525-2014-20-3-148-153
ID: 4577

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Abstract

Nucleoside-5´-phosphates and N,N´-(thio)carbonylbisazoles interaction was studied for the evaluation of nucleoside-5´-phosphorazolide-2´,3´cyclo(thio)carbonate formation possibility by the semi-empirical method PM6 of SCIGRESS Modeling 3.0.0 software. Azole moiety involves imidazole fragment. It was shown that formation of nucleoside-5´-phosphorazolide2´,3´-cyclo(thio)carbonates is energetically less eﬃcient than formation of nucleotide-5´-phosphorazolides.

Keywords

imidazole, N, N´-acylbisazoles, nucleotide-5´-phosphates, interaction, nucleoside-5´-phosphorazolides, 2´, 3´-cyclo(thio)carbonates, semi-empirical method PM6, thermodynamic parameters,