• Delivering 3D-structure time-efficiently using NMR spectroscopy. Alternative to X-ray crystallography. Derivation of 3D structures protein-ligand analogs. Protein—ligand complex are key in structure-based drug discovery, but their derivation largely relies on While is able provide atomic resolution structures, traditional structure calculation methods too slow for discovery timelines. We rece...

Abstract Five new heteroleptic copper(I) complexes ( C1‐5 ) of the type [Cu(dpa)( P,P )]BF 4 based on dipyridylamine (dpa) as N , ligand and commercial diphosphines P ancillary ligands have been synthesised through a simple methodology with high yields. All were thoroughly characterised by spectroscopic spectrometric techniques, well theoretical calculations. These showed Metal to Ligand Charge...

Scoring to identify high-affinity compounds remains a challenge in virtual screening. On one hand, protein-ligand scoring focuses on weighting favorable and unfavorable interactions between the two molecules. Ligand-based scoring, on the other hand, focuses on how well the shape and chemistry of each ligand candidate overlay on a three-dimensional reference ligand. Our hypothesis is that a hybr...

A new dimension in pincer chemistry: organometallic chemistry of iridium complexes the phosphine-based macrocyclic ligand PNP-14.

The range of applications for aptamers, small oligonucleotide-based receptors binding to their targets with high specificity and affinity, has been steadily expanding. Our understanding the mechanisms governing aptamer-ligand recognition is however lagging, stymieing progress in rational design new aptamers optimization known ones. Here we demonstrate capabilities limitations native ion mobilit...

calcification and inflammation are among the important cases of exudative age-related macular degeneration (e-armd). the aim of the present study was to elucidate if there is any relationship between serum osteoprotegerin (opg), soluble receptor activator of nuclear factor-kappa b ligand (rank-ligand) and e-armd. in a cross-sectional study, we compared 45 e-armd patients with 45 matched control...

IgG FcRs are important mediators of immunity and play a key role during Ab-based immunotherapy. Within the leukocyte IgG receptor family, only FcγRI is capable of IgG binding with high affinity. FcγRI exists as a complex of a ligand binding α-chain and an FcR γ-chain. The receptors' α-chain can, furthermore, elicit several functions independent of the ITAM-bearing FcR γ-chain. Functional implic...

PDB-Ligand (http://www.idrtech.com/PDB-Ligand/) is a three-dimensional structure database of small molecular ligands that are bound to larger biomolecules deposited in the Protein Data Bank (PDB). It is also a database tool that allows one to browse, classify, superimpose and visualize these structures. As of May 2004, there are about 4870 types of small molecular ligands, experimentally determ...

a new series of transition metal complexes of co(ii), ni(ii), cu(ii) and zn(ii), has beensynthesized from the knoevenagel condensate schiff base ligand(l) derived from β-ketoanilideand furfural with o-phenylenediamine and diethylmalonate. structural features were determinedby spectral and analytical techniques. square-planar geometry has been adopted by thecomplexes except cobalt complex which ...