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The effect of chemical modification of DNA base on binding of Hg-II and Ag-I in metal-mediated base pairs

SYSNO ASEP	0466107
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	The effect of chemical modification of DNA base on binding of Hg-II and Ag-I in metal-mediated base pairs
Author(s)	Šebera, Jakub (UOCHB-X)_{RID, ORCID} Tanaka, Y. (JP) Ono, A. (JP) Sychrovský, Vladimír (UOCHB-X)_{RID, ORCID}
Source Title	Inorganica chimica acta. - : Elsevier - ISSN 0020-1693 Roč. 452, Oct 1 (2016), s. 199-204
Number of pages	6 s.
Language	eng - English
Country	NL - Netherlands
Keywords	DFT ; metal-mediated base pairs ; Hg ; Ag
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA13-27676S GA ČR - Czech Science Foundation (CSF)
Institutional support	UOCHB-X - RVO:61388963
UT WOS	000385606600026
EID SCOPUS	84962003926
DOI	10.1016/j.ica.2016.03.007
Annotation	The Gibbs free energy of formation of metallo-base pair was calculated for the base pairs composed of T, U, F, CN, C and I nucleosides and Hg-II and Ag-I metals. The effect of particular metal and the effect of pH on relative stabilization of metallo-base pairs were studied with calculated Gibbs free energies. The stability of Hg-mediated base pairs gradually decreased owing to the F and CN chemical modification of thymine at carbon C5 and owing to the imino to imidazole change of N3 nitrogen atom linked with Hg-II. The prevalence of Ag-I-stabilization versus Hg-II-stabilization was calculated for the metallo-base pairs composed of T, U, F, CN, C and I nucleosides where nucleophilicity of N3 nitrogen atom gradually decreased. The calculated relative stabilizations of metallo-base pairs agreed qualitatively with the increase in melting temperatures measured previously for respective duplexes upon adding Hg-II and Ag-I metals (Okamoto et al., 2009). The absolute magnitude of (1)J(Hg,N) and (2)J(N,N) coupling constants across metal-mediated linkage increased owing to F and CN modification of T and further increase of magnitudes off-couplings was calculated for imino to imidazole change of metal-bound nitrogen.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2017

Number of the records: 1