I. V. Lazareva, Z. P. Belousova, Yu. P. Zarubin, P. P. Purygin, “Theoretical study of nucleoside-$5'$-phosphorazolide-$2',3'$-cyclo(thio)carbonate formation possibility in reaction of nucleotides and $N,N'$-acylbisazoles by quantum-chemical methods”, Vestnik Samarskogo Gosudarstvennogo Universiteta. Estestvenno-Nauchnaya Seriya, 2014, Issue 3(114),Pages 148

Chemistry

Theoretical study of nucleoside-$5'$-phosphorazolide-$2',3'$-cyclo(thio)carbonate formation possibility in reaction of nucleotides and $N,N'$-acylbisazoles by quantum-chemical methods

I. V. Lazareva, Z. P. Belousova, Yu. P. Zarubin, P. P. Purygin

Samara State University, Samara, 443011, Russian Federation

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-$5'$-phosphorazolide-$2',3'$-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.

UDC: 547.78+577.113.3+544.183

Received: 02.04.2014
Revised: 02.04.2014