Conformational analysis of bis(L-isoleucinato)copper(II) and bis(L-valinato)copper(II) (CROSBI ID 531406)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Marković, Marijana ; Sabolović, Jasmina
engleski
Conformational analysis of bis(L-isoleucinato)copper(II) and bis(L-valinato)copper(II)
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.
conformational analysis; molecular mechanics; force field; copper(II); amino acid
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o prilogu
77-77-x.
2007.
objavljeno
Podaci o matičnoj publikaciji
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
978-953-6690-69-5
Podaci o skupu
The 2nd Opatija Meeting on Computational Solutions in the Life Sciences
poster
04.09.2007-09.09.2007
Opatija, Hrvatska