Quantum chemical study of bis(L- threoninato)copper(II) in the gas phase and aqueous solution (CROSBI ID 631260)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Marković, Marijana ; Ramek, Michael ; Loher, Claudia ; Sabolović, Jasmina
engleski
Quantum chemical study of bis(L- threoninato)copper(II) in the gas phase and aqueous solution
Bis(L-threoninato)copper(II), Cu(L-Thr)2, is part of the exchangeable pool of copper(II) in human blood plasma. One L-Thr can bind to Cu(II) via amino nitrogen (Nam), carboxylato oxygen (O), and hydroxy oxygen (Ohyd) atoms, in three coordination modes: 1. a glycine-like (via Nam and O), 2. an amino-hydroxy (via Nam and Ohyd), 3. a carboxy-hydroxy (via O and Ohyd), yielding six possible coordination modes in Cu(L-Thr)2. Visible absorption and circular dichroism measurements of Cu(L-Thr)2 in aqueous solution showed that at neutral pH both L-Thr ligands have a glycine-like coordination mode (Grenouillet et al., Biochim Biophys Acta, 322, 1973, 185). At pH ~ 9.4, a coordination via Nam and Ohyd atoms is formed (Noethig-Laslo et al., Monatsh Chem Chem Mon, 128, 1997, 1101). To examine the relative stabilities of coordination modes and conformations, we performed conformational analyses in the gas phase and aqueous solution by the quantum chemical DFT/B3LYP method. The glycine-like coordination turned out to be the most stable in both surroundings.
copper ; L-threonine ; conformational analysis ; QM ; DFT/B3LYP ; gas phase ; aqueous solution
Sudjelovanje Marijane Marković na skupu dio je projekta Hrvatske zaklade za znanost broj HRZZ-IP-2014-09-3500.
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Podaci o prilogu
S24-S24.
2015.
objavljeno
10.1016/j.jtemb.2015.08.001
Podaci o matičnoj publikaciji
XI. ISTERH Conference "Recent Advances in Trace Element Research in Health and Disease" (ISTERH 2015) ; abstracts ; u: Journal of Trace Elements in Medicine and Biology 32 (2015) S1-S42
Jurasović, Jasna ; Aschner, Michael
Elsevier
Podaci o skupu
ISTERH 2015 - Recent Advances in Trace Element Research in Health and Disease
poster
18.10.2015-22.10.2015
Srebreno, Hrvatska