Pregled bibliografske jedinice broj: 793488
Quantum chemical study of bis(L- threoninato)copper(II) in the gas phase and aqueous solution
Quantum chemical study of bis(L- threoninato)copper(II) in the gas phase and aqueous solution // 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 (ur.).
Srebreno, Hrvatska: Elsevier, 2015. str. S24-S24 doi:10.1016/j.jtemb.2015.08.001 (poster, međunarodna recenzija, sažetak, znanstveni)
CROSBI ID: 793488 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Quantum chemical study of bis(L- threoninato)copper(II) in the gas phase and aqueous solution
Autori
Marković, Marijana ; Ramek, Michael ; Loher, Claudia ; Sabolović, Jasmina
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
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, 2015, S24-S24
Skup
ISTERH 2015 „Recent Advances in Trace Element Research in Health and Disease“
Mjesto i datum
Srebreno, Hrvatska, 18.10.2015. - 22.10.2015
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
copper ; L-threonine ; conformational analysis ; QM ; DFT/B3LYP ; gas phase ; aqueous solution
Sažetak
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.
Izvorni jezik
Engleski
Znanstvena područja
Fizika, Kemija
Napomena
Sudjelovanje Marijane Marković na skupu dio je projekta Hrvatske zaklade za znanost broj HRZZ-IP-2014-09-3500.
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
