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Conformational analysis of bis(L-isoleucinato)copper(II) and bis(L-valinato)copper(II)


Marković, Marijana; Sabolović, Jasmina
Conformational analysis of bis(L-isoleucinato)copper(II) and bis(L-valinato)copper(II) // Book Of Abstracts, The 2nd Opatija Meeting on Computational Solutions in the Life Sciences / Tomić, Sanja (ur.).
Zagreb: Centre for Computational Solutions in the Life Sciences, Ruđer Bošković Institute, Zagreb, 2007. str. 77-77 (poster, međunarodna recenzija, sažetak, znanstveni)


Naslov
Conformational analysis of bis(L-isoleucinato)copper(II) and bis(L-valinato)copper(II)

Autori
Marković, Marijana ; Sabolović, Jasmina

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book Of Abstracts, The 2nd Opatija Meeting on Computational Solutions in the Life Sciences / Tomić, Sanja - Zagreb : Centre for Computational Solutions in the Life Sciences, Ruđer Bošković Institute, Zagreb, 2007, 77-77

ISBN
978-953-6690-69-5

Skup
The 2nd Opatija Meeting on Computational Solutions in the Life Sciences

Mjesto i datum
Opatija, Hrvatska, 04-09.09.2007

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Conformational analysis; molecular mechanics; force field; copper(II); amino acid

Sažetak
The bis(amino acid)copper(II) complexes are biologically important, because this class of complexes can transport dissolved copper to electron-transfer copper proteins (such as, plastocyanin, azurin, cupredoxin, hemocyanin) and copper enzymes and their active sites (such as SOD, COX, cytochrome c oxidase and nitrous-oxide reductase) in living organisms. Many copper complexes have antiinflammatory, anticancer, anticonvulsant and radiation protective properties. In this work we analyse the conformations of trans and cis isomers of bis(L-isoleucinato)copper(II), Cu(L-Ile)2, and bis(L-valinato)copper(II), Cu(L-Val)2, using the molecular mechanics (MM) method. All possible conformers with the same conformations of two chelate rings were constructed. Each chelate ring of Cu(L-Ile)2 can have 18 conformations, with Cb in 9 axial and 9 equatorial positions. Each chelate ring of Cu(L-Val)2 can have 6 conformations, with Ca in 3 axial and 3 equatorial positions. The MM force field developed for modelling copper(II) amino acid complexes [1] were used to predict the most stable vacuum molecular conformations via energy minimisation Trans axial-axial conformers are predicted for both complexes to represent global minima of the potential energy functions in vacuo. The conformational analysis in vacuo was done as the first stage to analyse conformation populations that may prevail in solution and to rationalise the causes of occurrence of particular conformers in the crystal state. 1.Sabolović, J. ; Tautermann, C. S. ; Loerting, T. ; Liedl, K. R. Inorg. Chem. 47 (2003) 2268-2279.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Projekt / tema
022-0222148-2822 - Modeliranje i međudjelovanje kompleksa prijelaznih metala i bioliganada (Jasmina Sabolović, )
098-1191344-2860 - Proučavanje biomakromolekula računalnim metodama i razvoj novih algoritama (Sanja Tomić, )

Ustanove
Institut za medicinska istraživanja i medicinu rada, Zagreb