Pregled bibliografske jedinice broj: 887896
Pronounced conformational flexibility of physiological (L-histidinato)(L-threoninato)copper(II) in aqueous solution disclosed by a quantum chemical study
Pronounced conformational flexibility of physiological (L-histidinato)(L-threoninato)copper(II) in aqueous solution disclosed by a quantum chemical study // Polyhedron, 135 (2017), 121-133 doi:10.1016/j.poly.2017.06.041 (međunarodna recenzija, članak, znanstveni)
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Naslov
Pronounced conformational flexibility of physiological (L-histidinato)(L-threoninato)copper(II) in aqueous solution disclosed by a quantum chemical study
Autori
Ramek, Michael ; Marković, Marijana ; Loher, Caludia ; Sabolović, Jasmina
Izvornik
Polyhedron (0277-5387) 135
(2017);
121-133
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Ternary copper(II) complex ; Density functional calculations ; Conformation analysis ; Noncovalent interactions ; C5 conformation
Sažetak
Conformational analyses are performed for the physiological ternary (L-histidinato)(L-threoninato)copper(II) complex in the gas phase and in an implicitly modeled aqueous medium using the density functional theory (DFT) functional B3LYP to study the effects of intermolecular interactions on the complex properties. Different energy landscapes in the gas phase and aqueous solution are obtained with much more possible aqueous than vacuum conformers in three copper(II) coordination modes with trans- and cis-configuration. While the trans conformers in glycine-like coordination are the most stable in vacuum, conformers in all coordination modes are predicted within 15 kJ mol-1 in aqueous solution. The DFT simulations suggest that the interactions between the title complex and surrounding water molecules can alleviate intramolecular strain and stabilize many conformers that are unfavorable in the gas phase. The diversity of lowest-energy aqueous geometries with or without intra- and inter-residual hydrogen bonds, and comparisons with the previously studied parent binary complexes bis(L-histidinato)copper(II) and bis(L-threoninato)copper(II) reveal a so far unidentified conformational flexibility of (L-histidinato)(L-threoninato)copper(II) in aqueous solution. The flexibility explains previous experimental findings on the lack of inter-residual strain and the abundance of the ternary over the parent complexes determined in aqueous solutions at physiological pH values.
Izvorni jezik
Engleski
Znanstvena područja
Fizika, Kemija
POVEZANOST RADA
Projekti:
022-0222148-2822 - Modeliranje i međudjelovanje kompleksa prijelaznih metala i bioliganada (Sabolović, Jasmina, MZOS ) ( CroRIS)
HRZZ-IP-2014-09-3500 - Fiziološki i stereokemijski važni kompleksi bakra (II) s aminokiselinama: molekulsko modeliranje kombinirano s eksperimentalnim istraživanjima (CopperAminoAcidates) (Sabolović, Jasmina, HRZZ - 2014-09) ( CroRIS)
Ustanove:
Institut za medicinska istraživanja i medicinu rada, Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
Uključenost u ostale bibliografske baze podataka::
- Scopus
