The CXCR4 chemokine receptor is implicated in a number of diseases including HIV infection and cancer development and metastasis. Previous studies have demonstrated that configurationally restricted bis-tetraazamacrocyclic metal complexes are high-affinity CXCR4 antagonists. Here, we present the synthesis of Cu(2+) and Zn(2+) acetate complexes of six cross-bridged tetraazamacrocycles to mimic t...

Ž . Genetic algorithm GA combined with random search has been applied to thoroughly search the appropriate associated sites for both peptide and protein complexes. Steric complementarity and energetic complementarity of ligand with its receptor have been separately considered in our two-stage automated docking. Eight complexes have been randomly selected from the Protein Data Bank to test our p...

aminocarboxylic acids, such as 2-aminobenzoic acid, react easily with [ir(cod)(pme3)3]cl, (cod=1,5-cyclooctadiene), in thf to produce hydridoaminocarboxylato iridium(iii) complexes in high yields. these octahedral complexes are formed via oxidative addition reaction of the o-h bond of the carboxylic group with the central metal. the starting iridium(i) complex losses the cod molecule, the chlor...

Observations and simulations show that Mars’ atmosphere has large seasonal variations. Total atmospheric density can have an order of magnitude latitudinal variation at exobase heights. By numerical simulations we show that these latitude variations in exobase parameters induce asymmetries in the hydrogen exosphere that propagate to large distances from the planet. We show that these asymmetrie...

Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the t...

PHD fingers represent one of the largest families of epigenetic readers capable of decoding post-translationally modified or unmodified histone H3 tails. Because of their direct involvement in human pathologies they are increasingly considered as a potential therapeutic target. Several PHD/histone-peptide structures have been determined, however relatively little information is available on the...