Structure of Zinc and Nickel Histidine Complexes in Solution Revealed by Molecular Dynamics and Raman Optical Activity.

Autor: Hudecová J; Institute of Organic Chemistry and Biochemistry Academy of Sciences, Flemingovo náměstí 2, 16000, Prague, Czech Republic.; Department of Optics, Palacký University, 17. listopadu 12, 771 46, Olomouc, Czech Republic., Kapitán J; Department of Optics, Palacký University, 17. listopadu 12, 771 46, Olomouc, Czech Republic., Dračínský M; Institute of Organic Chemistry and Biochemistry Academy of Sciences, Flemingovo náměstí 2, 16000, Prague, Czech Republic., Michal P; Department of Optics, Palacký University, 17. listopadu 12, 771 46, Olomouc, Czech Republic., Profant V; Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 121 16, Prague, Czech Republic., Bouř P; Institute of Organic Chemistry and Biochemistry Academy of Sciences, Flemingovo náměstí 2, 16000, Prague, Czech Republic.
Jazyk: angličtina
Zdroj: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2022 Oct 21; Vol. 28 (59), pp. e202202045. Date of Electronic Publication: 2022 Aug 22.
DOI: 10.1002/chem.202202045
Abstrakt: The histidine residue has an exceptional affinity for metals, but solution structure of its complexes are difficult to study. For zinc and nickel complexes, Raman and Raman optical activity (ROA) spectroscopy methods to investigate the link between spectral shapes and the geometry were used. The spectra were recorded and interpreted on the basis of ionic equilibria, molecular dynamics, ab initio molecular dynamics, and density functional theory. For zwitterionic histidine the dominant tautomer was determined by the decomposition of experimental spectra into calculated subspectra. An octahedral structure was found to prevail for the ZnHis 2 complex in solution, in contrast to a tetrahedral arrangement in the crystal phase. The solution geometry of NiHis 2 is more similar to the octahedral structure found by X-ray. The Raman and ROA structural determinations of metal complexes are dependent on extensive computations, but reveal unique information about the studied systems.
(© 2022 Wiley-VCH GmbH.)
Databáze: MEDLINE
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