Search results for "amide"
showing 10 items of 3119 documents
Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase.
2010
A theoretical study of the protein dynamic effects on the hydride transfer between the formate anion and nicotinamide adenine dinucleotide (NAD + ), catalyzed by formate dehydrogenase (FDH), is presented in this paper. The analysis of free downhill molecular dynamic trajectories, performed in the enzyme and compared with the reaction in aqueous solution, has allowed the study of the dynamic coupling between the reacting fragments and the protein or the solvent water molecules, as well as an estimation of the dynamic effect contribution to the catalytic effect from calculation of the transmission coefficient in the enzyme and in solution. The obtained transmission coefficients for the enzyme…
Mixed micelles composed of Peptides and Gadolinium complexes as tumor-specific contrast agents in MRI: a SANS study
2004
A detailed structural investigation on mixed micelle aggregates as target-specific contrast agents for magnetic resonance imaging technique has been carried out by way of small angle neutron scattering measurements. These mixed micelles are formed by two new amphiphilic molecules formed by a bioactive peptide and a claw moiety. The first molecule, C18H37CONH(AdOO)(x)-G-CCK8 (C18LxCCK8, x = 2, 5), contains an 18-carbon-atom alkylic chain bound to the C-terminal of the cholecystokinin octapeptide amide (CCK 26-33 or CCK8) and is able to bind to the overexpressed CCK receptor of some tumor cells. The second molecule, C(18)H(37)CONHLys(DTPAGlu)CONH25- (C18DTPAGlu) or its gadolinium complex [C(1…
Charge transfer salts containing a paramagnetic cyano-complex and iodine substituted organic donor involving –I(donor)···N(anion)-interactions
2005
Abstract The preparation, crystal structures, EHT band calculation and optical properties of two new charge transfer salts, namely (DIET)2[Fe(bpca)(CN)3] (1) and (DIEDO)2[Fe(bpca)(CN)3] (2), where bpca = bis(2-pyridylcarbonyl)amide anion, DIET = diiodoethylenedithotetrathiavalene and DIEDO = diiodoethylenedioxotetrathiavalene are reported. The magnetic properties of 2 and those of the low-spin iron(III) precursor of formula (PPh4)[Fe(bpca)(CN)3]·H2O (3) were also investigated in the temperature range 1.9–205 K. Crystal data; (1): monoclinic P21, a = 8.8238(2)A, b = 13.2891(3) A, c = 18.5042(5) A, β = 91.115(1)°, Z = 2, R = 0.0710 for 7021 independent reflections with I > 2 σ(I) and (2): Mon…
A Hydrogen-Bonded Supramolecular meso-Helix
2003
[EN] A new one-dimensional hydrogen-bonded polymer with a unique meso-helical structure has been prepared from the spontaneous self-assembly in the solid-state of meta-substituted phenylene dioxamic acid diethyl ester monomers. The helical nature of this molecule and its self-complementary character, through intermolecular hydrogen bonding between oxamic acid ester functions, are the two main factors responsible for the crystalline aggregation process, as confirmed by both experimental X-ray crystallographic data and theoretical ab initio calculations.
Six-coordinate CoIII and four-coordinate MII (M = Co, Zn) mixed-valence dimers supported by a deprotonated pyridine amide ligand: magnetism of a CoII…
2009
Using a pyridine amide ligand 4-methyl-2-{N-(2-pyridyl)carbamoyl}pyridine (HL), in its deprotonated form, binuclear mixed-valence homonuclear bimetallic complexes [CoIII,II2(L)3(X)]X·S [X = Cl (1); X = Br, S = CH3OH (2)] and heteronuclear bimetallic complex [CoIIIZnII(L)3(Cl)]Cl·CH3OH·5H2O (3) have been synthesized. Structural analysis revealed that trivalent cobalt is in distorted octahedral and bivalent cobalt/zinc is in distorted tetrahedral environment. Three L(−) ligands provide six-coordination by utilizing three pyridine amide units (pyridine N and amide N donor set) in a facial mode, which in turn places three 4-methylpyridine nitrogens to coordinate to another metal center, which c…
Structural and Magnetic Characterization of a μ-1,5-Dicyanamide-Bridged Iron Basic Carboxylate [Fe3O(O2C(CH3)3)6] 1D Chain
2008
We are reporting an unprecedented example of a mu-1,5-dicyanamide (dca)-bridged iron basic carboxylate, [Fe3O(O2C(CH3)3)6], 1D chain. As revealed from X-ray determination, the Fe3O cores are arranged in a zigzag configuration along the chain and strictly aligned in the same plane. The chains are well-isolated by the bulky tert-butyl groups. Magnetic measurements showed that the Fe3O units are weakly antiferromagnetically coupled (J = -0.6 cm(-1)) through the dca ligand while possessing a well-isolated S = 1/2 spin ground state arising from competing antiferromagnetic interactions.
Triplet of cysteines – Coordinational riddle?
2020
Polythiol binding of metal ions plays crucial role in the proper functioning of cysteine-rich proteins that are responsible for metal homeostasis and defending processes against metal toxicity (including heavy metals detoxification). The coordination properties of cysteine residues involved in specific sequencional patterns in proteins (like those present in e.g. metallothioneins) are interesting not only from a chemical point of view but may also lead to a better understanding of the purpose and allocation of metal ions in various biomolecules. In this study, the interaction of Zn2+, Cd2+ and Ni2+ ions with four peptides containing cysteine triplet motif were studied by potentiometric and …
Unusual binding ability of α,β-dehydrodipeptides towards metal ions
1994
Abstract Ni II , Zn II and Co II complexes of α,β-dehydro-dipeptides (containing Gly, Leu, Ala, Val or Phe residues) were studied by potentiometric and spectroscopic methods. Deprotonation and coordination of amide nitrogens occurred in all cases around the physiological pH range. The dipeptides with composition of Xaa-Δ-Ala formed octahedral species, while Gly-Δ-Xaa (Xaa = Leu or Phe) formed square planar bis complexes with Ni II .
Synthesis and preliminary antibacterial evaluation of Linezolid-like 1,2,4-oxadiazole derivatives
2012
In the present study the synthesis of new Linezolid-like molecules has been achieved by substitution of the oxazolidinone central heterocyclic moiety with a 1,2,4-oxadiazole ring. Two series of 1,2,4-oxadiazoles, bearing different side-chains and containing a varying number of fluorine atoms, were synthesized and preliminarily tested for biological activity against some Gram-positive and Gram-negative bacteria using Linezolid and Ceftriaxone as reference drugs
Efficient synthesis of hexahydroindenopyridines and their potential as melatoninergic ligands.
2014
Hexahydroindenopyridine (HHIP) is an interesting tricyclic piperidine nucleus that is structurally related to melatonin, a serotonin-derived neurohormone. Melatonin receptor ligands have applications in several cellular, neuroendocrine and neurophysiological disorders, including depression and/or insomnia. We report herein an efficient two-step method to prepare new HHIP via enamine C-alkylation-cyclization. The influence of substituents on the benzene ring and the nitrogen atom on melatoninergic receptors has been studied. Among the 25 synthesized HHIPs, some of them containing methylenedioxy (series 2) and 8-chloro-7-methoxy substituents (series 4) on the benzene ring revealed affinity fo…