Search results for "binding"
showing 10 items of 3896 documents
Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia aggregata Investigated by Computer Simulations.
2017
We performed quantum-chemical calculations, ab initio molecular dynamics, hybrid quantum mechanics/molecular mechanics (QM/MM) and enhanced sampling metadynamics simulations to investigate the origin of metal specificity in isatin hydrolase from Labrenzia aggregata. The peculiar octahedral binding geometry of the Mn2+ ion in the Michaelis complex includes both the isatin substrate and the catalytic water within the first coordination shell of the cation. Our calculations show that the same arrangement of the ligands cannot be efficiently achieved in the presence of other small divalent metal cations such as Zn2+ or Cu2+ . On the contrary, bulkier alkaline-earth cations such as Mg2+ , which …
Multi-channel receptors based on thiopyrylium functionalised with macrocyclic receptors for the recognition of transition metal cations and anions.
2010
We report herein the synthesis and characterization of a family of ligands containing different cation binding sites covalently connected to a thiopyrylium signalling reporter. The receptors L1–L6 are able to signal the presence of certain metal cations via three different channels; i.e. electrochemically, fluorogenically and chromogenically. An acetonitrile solution of L1–L6 shows a bright blue colour due to a charge-transfer band in the 575–585 nm region. The colour variation in acetonitrile of L1–L6 in the presence of the metal cations Ag+, Cd2+, Cu2+, Fe3+, Hg2+, Ni2+, Pb2+ and Zn2+ has been studied. A selective hypsochromic shift of the blue band was found for the systems L4-Pb2+ and L…
Dynamic Refolding of Ion-Pair Catalysts in Response to Different Anions.
2019
Four distinct folding patterns were identified in two foldamer-type urea-thiourea catalysts bearing a basic dimethylamino unit by a combination of X-ray crystallography, solution NMR studies, and computational studies (DFT). These patterns are characterized by different intramolecular hydrogen bonding schemes that arise largely from different thiourea conformers. The free base forms of the catalysts are characterized by folds where the intramolecular hydrogen bonds between the urea and the thiourea units remain intact. In contrast, the catalytically relevant salt forms of the catalyst, where the catalyst forms an ion pair with the substrate or substrate analogues, appear in two entirely dif…
4,4′-bis(dimethylamino)biphenyl containing binding sites. A newfluorescent subunit for cation sensing
2002
The emission behaviour of the 4,4′-bis(dimethylamino)biphenyl subunit covalently attached to aza-crown ethers is studied. Some new ligands have been synthesised in order to test the properties of this new fluorophore. The fluorescence of these new ligands and some other compounds previously described has been studied in acetonitrile in the presence of Ni2+, Cu2+, Zn2+, Hg2+, Pb2+, Cd2+ and also in the presence of some alkali and alkaline-earth cations.
Effect of cadmium pre-exposure in cadmium accumulation by brine shrimp Artemia: Involvement of low-molecular-weight cadmium-binding ligands
1993
Abstract Cadmium is a ubiquitous non-essential element that possesses high toxicity and is easily accumulated from the environment by aquatic organisms. It is known that pre-exposure to cadmium increases the resistance of animals to a subsequent exposure. In this work, we report studies of the effect of pre-exposure to cadmium on the accumulation of this metal from seawater by brine shrimp Artemia, as well as the involvement of low-molecular-weight cadmium-binding ligands in this process. During the pre-exposure experiments, animals were kept in seawater containing 20 mg/litre Cd for 24 h and then transferred to clean seawater for 48 h. Afterwards, pre-exposed and control animals were expos…
Structure-activity relationship of dopaminergic halogenated 1-benzyl-tetrahydroisoquinoline derivatives
2009
Two series of halogenated 1-benzyl-7-chloro-6-hydroxy-tetrahydroisoquinolines were prepared to explore the influence of each series on the affinity for dopamine receptors. All the compounds displayed a high affinity for D(1)-like and/or D(2)-like dopamine receptors in striatal membranes, although they were unable to inhibit [(3)H]-dopamine uptake in striatal synaptosomes. The halogen placed on the benzylic ring in 1-benzyl-THIQs, compounds of the series 1, 2'-bromobenzyl derivatives with K(i) values into the nanomolar range, and the series 2, 2',4'-dichlorobenzyl-THIQ homologues, proves to be an important factor to modulate affinity at dopamine receptor. (C) 2009 Elsevier Masson SAS. All ri…
Truncated recombinant light harvesting complex II proteins are substrates for a protein kinase associated with photosystem II core complexes
1998
AbstractPrevious studies directed towards understanding phosphorylation of the chlorophyll a/b binding proteins comprising light harvesting complex II (LHC II) have concentrated on a single phosphorylation site located close to the N-terminus of the mature proteins. Here we show that a series of recombinant pea Lhcb1 proteins, each missing an N-terminal segment including this site, are nevertheless phosphorylated by a protein kinase associated with a photosystem II core complex preparation. An Lhcb1 protein missing the first 58 amino acid residues is not, however, phosphorylated. The results demonstrate that the LHC II proteins are phosphorylated at one or more sites, the implications of wh…
closo-borane conjugated regulatory peptides retain high biological affinity: synthesis of closo-borane conjugated Tyr(3)-octreotate derivatives for B…
2008
Despite the improvements in cancer therapy during the past years, high-grade gliomas and many other types of cancer are still extremely resistant to current forms of therapy. Boron neutron capture therapy (BNCT) provides a promising way to destroy cancer cells without damaging healthy tissue. However, BNCT in practice is still limited due to the lack of boron-containing compounds that selectively deliver boron to cancer cells. Since many neuroendocrine tumors show an overexpression of the somatostatin receptor, it was our aim to synthesize compounds that contain a large number of boron atoms and still show high affinity toward this transmembrane receptor. The synthetic peptide Tyr (3)-octre…
A discourse on human hair fibers and reflections on the conservation of drug molecules
1996
A gross discourse on human hair fibers and their formation is presented stressing the various interdisciplinary aspects, such as the morphological, biological, structural and biochemical data considered to be important in the field of hair analysis. An attempt is made to explain the incorporation of drug molecules during hair fiber formation by using the classical concepts of drug absorption based on lipoid theory and the pH-partition hypothesis as well as a modern biological approach on the permeability of cell membranes. In addition to the physiochemical considerations of the transport properties of a particular drug molecule such as a) the lipophilicity, which determines permeability thr…
DEVELOPMENT AND QUALIFICATION OF BIOANALYTICAL METHODS FOR DEAMIDATED IFNβ-1a AND INVESTIGATION ABOUT THE MECHANISM OF ACTION
2021
Interferon beta-1a (IFNβ-1a) is a recombinant IFNβ with the tradename Rebif involved in several biological activities. Recently, it has been reported that artificial deamidation of IFNb-1a increases its biological response. Given the therapeutical potential, an investigation on the deamidated variant has been carried out via different approaches to discover the mechanism underlying this biological effect. The antiviral and immunomodulatory activity of deamidated cytokine was assessed using two precise and accurate cell-based assays. As expected, deamidated IFNβ-1a showed an increase in the biological response and its canonical pathway and receptor binding affinity were thorough analysed. De…