Search results for "ligands"
showing 10 items of 721 documents
Small-molecule affinity capture of DNA/RNA quadruplexes and their identification in vitro and in vivo through the G4RP protocol
2019
International audience; Guanine-rich DNA and RNA sequences can fold into higher-order structures known as G-quadruplexes (or G4-DNA and G4-RNA, respectively). The prevalence of the G4 landscapes in the human genome, transcriptome and ncRNAome (non-coding RNA), collectively known as G4ome, is strongly suggestive of biological relevance at multiple levels (gene expression , replication). Small-molecules can be used to track G4s in living cells for the functional characterization of G4s in both normal and disease-associated changes in cell biology. Here, we describe biotinylated biomimetic ligands referred to as Bio-TASQ and their use as molecular tools that allow for isolating G4s through aff…
Bidentate pyridyl‐NHC ligands: synthesis, ground and excited state properties of their iron(II) complexes and role of the fac/mer isomerism
2021
International audience; Iron complexes are promising candidates for the development of sustainable molecular photoactive materials as an alternative to those based on precious metals such as Ir, Pt or Ru. These compounds possess metal-ligand charge transfer (MLCT) transitions potentially of high interest for energy conversion or photocatalysis applications if the ultrafast deactivation via lower-lying metal-centred (MC) states can be impeded. Following an introduction describing the main design strategies used so far to increase the MLCT lifetimes, we review some of our latest contributions to the field regarding bidentate Fe(II) complexes comprising N-heterocyclic carbene ligands. The disc…
From magnetic to nonlinear optical switches in spin-crossover complexes
2013
ISI Document Delivery No.: 109TF Times Cited: 0 Cited Reference Count: 173 Lacroix, Pascal G. Malfant, Isabelle Real, Jose-Antonio Rodriguez, Vincent Wiley-v c h verlag gmbh Weinheim Si; Various attempts to combine magnetic and nonlinear optical (NLO) properties in a molecule are reviewed, with a special focus on the possibility of interplay between the magnetic component and the quadratic (proportional to E-2) NLO response. This multidisciplinary research leads to the idea of spin-crossover-induced (SCO-induced) NLO switching and is evaluated at the synthetic level, with insights provided by computational chemistry. The need for nontraditional experimental setups to record NLO properties i…
Dynamic-shared Pharmacophore Approach as Tool to Design New Allosteric PRC2 Inhibitors, Targeting EED Binding Pocket.
2020
Abstract: The Polycomb Repressive complex 2 (PRC2) maintains a repressive chromatin state and silences many genes, acting as methylase on histone tails. This enzyme was found overexpressed in many types of cancer. In this work, we have set up a Computer-Aided Drug Design approach based on the allosteric modulation of PRC2. In order to minimize the possible bias derived from using a single set of coordinates within the protein-ligand complex, a dynamic workflow was developed. In details, molecular dynamic was used as tool to identify the most significant ligand-protein interactions from several crystallized protein structures. The identified features were used for the creation of dynamic pha…
Special Issue 'Spin Crossover (SCO) Research'
2016
This special issue, entitled “Spin Crossover (SCO) Research”, illustrates the current relevance of a focused topic, which is inturn highly versatile. Indeed, the collection of papers presented constitutes a sampler that shows the topical importance of this area by attracting the interest of many top researchers and how it is approached under a multidisciplinary perspective.[...]
Reliability of Virtual Screening Methods in Prediction of PDE4Binhibitor Activity
2015
Identification of active ligands using computational methods is a challenging task. For example, molecular docking, pharmacophore modeling, and three dimensional quantitative structure-activity relationship models (3D-QSAR) are widely used methods to identify novel small molecules. However, all these methods have, in addition to advantages, also significant pitfalls. The aim of this study was to compare some commonly used computational methods to estimate their ability to separate highly active PDE4B-inhibitors from less active and inactive ones. Here, 152 molecules with pIC 50 -range of 3.4-10.5, originating from six original studies were used. High correlation coefficients by using dockin…
Evidence for Conformational Mechanism on the Binding of TgMIC4 with β-Galactose-Containing Carbohydrate Ligand
2015
A deeper understanding of the role of sialic/desialylated groups during TgMIC4-glycoproteins interactions has importance to better clarify the odd process of host cell invasion by members of the apicomplexan phylum. Within this context, we evaluated the interaction established by recombinant TgMIC4 (the whole molecule) with sialylated (bovine fetuin) and desialylated (asialofetuin) glycoproteins by using functionalized quartz crystal microbalance with dissipation monitoring (QCM-D). A suitable receptive surface containing recombinant TgMIC4 for monitoring β-galactose-containing carbohydrate ligand (limit of quantification ∼ 40 μM) was designed and used as biomolecular recognition platform t…
Aryl hydrocarbon receptor activation by cAMP vs. dioxin: divergent signaling pathways.
2005
Even before the first vertebrates appeared on our planet, the aryl hydrocarbon receptor ( AHR ) gene was present to carry out one or more critical life functions. The vertebrate AHR then evolved to take on functions of detecting and responding to certain classes of environmental toxicants. These environmental pollutants include polycyclic aromatic hydrocarbons (e.g., benzo[ a ]pyrene), polyhalogenated hydrocarbons, dibenzofurans, and the most potent small-molecular-weight toxicant known, 2,3,7,8-tetrachlorodibenzo- p -dioxin (TCDD or dioxin). After binding of these ligands, the activated AHR translocates rapidly from the cytosol to the nucleus, where it forms a heterodimer with aryl hydroc…
Zn(II)-alloferon complexes - Similar sequence, different coordination modes, no antibacterial activity.
2020
Often, in the search for a highly defined scientific phenomenon, a different one becomes apparent. This was also the case of this work, in the scope of which we planned to search for metal-enhanced, novel antibacterial/ antifungal compounds. Instead, we denied the existence of such and revealed the details of the bioinorganic chemistry of Zn(II)-alloferon complexes. Zinc(II) complexes of alloferon 1 and 2, ligands with a sequential difference of one amino acid only, show a substantially different coordination pattern at physiological pH. In the case of Zn(II)-alloferon 1 species, a histamine-like binding mode is observed (N-terminal amine and imidazole of His-1) and the coordination sphere …
Investigation into the reactivity of oxoniobocene complexes [Cp*2Nb(O)R] (Cp*=η5-C5Me5; R=H, OH, OMe) towards heterocumulenes: formation of carbamat…
2001
Abstract The reaction of [Cp*2NbCl2] (Cp*=η5-C5Me5) with KOH or Ba(OH)2·8H2O in THF was investigated under slightly modified conditions. In addition to the known complex [Cp*2Nb(O)H] (1), the new compound [Cp*2Nb(O)OH] (2) was formed. The reaction of 2 with PhNCS gave yellow [Cp*2Nb(O){SC(O)NHPh}] (3), while PhNCO formed yellow [Cp*2Nb(O){OC(O)NHPh}] (4). Complexes 3 and 4 were analytically and spectroscopically characterized. X-ray diffraction analyses of both compounds show that they contain either η1-S-thiocarbamato (3) or η1-O-carbamato ligand (4) along with a terminal NbO group. The reaction of 1 with one equivalent of PhNCO mainly gave orange [Cp*2NbH{OC(O)NPh}] (5) along with so…