In Vacuo and In Crystal Molecular-Mechanical Modeling of Copper(II) Complexes with Amino Acids

Sabolović, Jasmina; Rasmussen, Kjeld

doi:10.1021/ic00109a033

Cited by 29 publications

(33 citation statements)

References 1 publication

(1 reference statement)

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“…AMBER force field lacks of all the parameters related to the copper atom. The necessary parameters were obtained from the literature (41, 42). To model the copper binding site we followed a bonded approach based on spectroscopic data of copper ligands obtained from ESR, optical and NMR measurements on the Cu(II)–peptide complexes.…”

Section: Resultsmentioning

confidence: 99%

Enzyme mimics complexing Cu(II) ion: structure–function relationships

Corazza

Scarpa

Vianello

et al. 1999

The Journal of Peptide Research

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Five peptides containing (His-X2)-His or (His-X3)-His motifs have been designed and synthesized to coordinate Cu(II). Structural information was obtained by various spectroscopic techniques and was used as constraint to search for local conformational energy minima by molecular mechanics. Thermodynamic stability constants of the Cu(II) chelates was obtained by 19F-NMR. The synthesized Cu(II)-peptide chelates were tested as catalysts of some important red-ox processes occuring in biological systems, in particular oxidation of ascorbate and dismutation of superoxide ion. The catalytic efficiency of the five chelates was much lower than that of ascorbate oxidase. On the contrary, two of them showed kinetic constants for superoxide dismutation about one order of magnitude lower than that of the enzyme Cu,Zn superoxide dismutase. In both cases, the catalytic properties were dependent on the peptide sequence. The relationships between structure and activity are discussed to find the structural parameters crucial for catalytic activity that can be modulated by appropriate design and synthesis of the peptides.

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Section: Resultsmentioning

confidence: 99%

Enzyme mimics complexing Cu(II) ion: structure–function relationships

Corazza

Scarpa

Vianello

et al. 1999

The Journal of Peptide Research

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“…spectra of complexes (1), (2) and (3) were recorded as KBr pellets on a Nicolet IMPACT 400 spectrophotometer in the 4000 À 400 cm )1 wavelength range, at a resolution of 4 cm )1 . Thermogravimetric analysis (t.g.a.)…”

Section: Instrumentationmentioning

confidence: 99%

“…The t.g. curve of [Cu(N 3 )(NCO)(tmen)] n (2) indicates that its decomposition comprises two consecutive steps. The first mass loss, in the 137À221°C range, is assigned, by mass calculation, to the elimination of the pseudohalide groups, as confirmed by the disappearance of the m as (N 3 ) and m as (NCO) bands in the i.r.…”

Section: Thermogravimetric Analysismentioning

confidence: 99%

“…In recent years there have been extensive efforts focusing on the synthesis and properties of transition metal azide compounds. The interest in these complexes relies on the various ways of binding this pseudohalide [1], in the importance of azide coordination in protein studies [2], by their magnetic properties [3], and also as forerunners for high quality films [4] of metals which are of crucial importance in the electronics industry. In addition, the 1,3-dipolar cycloaddition of multiply bonded molecules, as CS 2 , to coordinated azide, in metal complexes, is an effective method for obtaining metal-bonded heterocycles, many of which are otherwise inaccessible [5].…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, as a part of our studies on complexes containing azide, we have obtained compounds (1), (2) and (3). To the best of our knowledge this paper describes for first time the structures of copper(II) compounds, containing in one case both azide and thiocyanate coordinated to the metal centres, while in the other there are both azide and cyanate bonded to copper atoms.…”

Section: Introductionmentioning

confidence: 99%

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Mixed pseudohalide complexes of copper(II). Crystal and molecular structure of [Cu(N3)(NCS)(tmen)] n and of [Cu(N3)(NCO)(tmen)]2 (tmen = N,N,N′,N′-tetramethylethylenediamine)

Mauro

Haddad

Zorel

et al. 2004

Transition Met Chem

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The compounds [Cu(N 3 )(NSC)(tmen)] n (1), [Cu(N 3 )(NCO)(tmen)] n (2) and [Cu(N 3 )(NCO)(tmen)] 2 (3) (tmen ¼ N,N,N¢,N¢-tetramethylethylenediamine) were synthesized and studied by i.r. spectroscopy. Single crystals of compounds (1) and (3) were obtained and characterized by X-ray diffraction. The structure of compound (1) consists of neutral chains of copper(II) ions bridged by a single azido ligand showing the asymmetric end-to-end coordination fashion. Each copper ion is also surrounded by the other three nitrogen atoms; two from one N,N,N¢,N¢-tetramethylethylenediamine and one from a terminal bonded thiocyanate group. Compound (2) decomposes slowly in acetone and the product formed [Cu(N 3 )(NCO)(tmen)] 2 (3) crystallizes in the monoclinic system (P2 1 ). The structure of (3) consists of dimeric units in which the Cu atoms are penta-coordinated and connected by l(1,3) bridging azido and cyanate ligands. In both cases the five coordinated atoms give rise to a slightly distorted square-based pyramid coordination geometry at each copper ion. The thermal behavior of [Cu(N 3 )(NSC)(tmen)] n (1) and [Cu(N 3 )(NCO)(tmen)] n (2) were investigated and the final decomposition products were identified by X-ray powder diagrams.

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Modeling of Macrocyclic Ligand Complexes

Comba

Martin

Macrocyclic Chemistry

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In Vacuo and In Crystal Molecular-Mechanical Modeling of Copper(II) Complexes with Amino Acids

Cited by 29 publications

References 1 publication

Enzyme mimics complexing Cu(II) ion: structure–function relationships

Enzyme mimics complexing Cu(II) ion: structure–function relationships

Mixed pseudohalide complexes of copper(II). Crystal and molecular structure of [Cu(N3)(NCS)(tmen)] n and of [Cu(N3)(NCO)(tmen)]2 (tmen = N,N,N′,N′-tetramethylethylenediamine)

Modeling of Macrocyclic Ligand Complexes

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