Molecular Docking of Chiral Drug Enantiomers With Different Bioactivities.

Chirality has an important role in the drug design because enantiomers may exhibit different bioactivity when interacting with macromolecules of a living organism. In our previous work, based on the analysis of a set of 100 chiral drugs, a relationship was established between the sign of chirality of enantiomers and their bioactivity. To understand the reasons for the observed patterns of chiral specificity of drug enantiomers, the interaction of 10 enantiomeric pairs of chiral drugs with the corresponding target proteins has been considered using molecular docking and further postprocessing by quantum chemistry methods.

Tetranuclear Cr-Ln ferrocenecarboxylate complexes with a defect-dicubane structure: synthesis, magnetism, and thermolysis.

Using ferrocenecarboxylic acid (FcCOH) and triethanolamine (Htea) as ligands, the isostructural heterotrimetallic complexes [LnIII2CrIII2(OH)(FcCO)(NO)(Htea)]·2MePh·2THF (Ln = Tb (1), Dy (2), Ho (3), Er (4), and Y (5); Fc = (η-CH)(η-CH)Fe; Htea = N(CHCHOH)) were obtained. In all of the complexes which possess a defective dicubane structure, two doubly deprotonated triethanolamine ligands chelate the chromium ions. However, during the synthesis of 1, an isomeric complex 1a in which Tb is chelated by triethanolamine as a tetradentate ligand, was also isolated as a few single crystals.

Towards comparative investigation of Er- and Yb-based SMMs: the effect of the coordination environment configuration on the magnetic relaxation in the series of heteroleptic thiocyanate complexes.

We prepared and studied two similar series of Er and Yb thiocyanates, involving [Ln(HO)(NCS)]·HO (1Er, 1Yb) as well as the molecular and ionic complexes with 2,2'-bipyridine (bpy) and 1,10-phenantroline (phen), [Ln(HO)(bpy)(NCS)]·0.5(bpy)·HO (2Er, 2Yb), [Ln(HO)(phen)(NCS)]·phen·0.5HO (3Er, 3Yb), [Hbpy][Ln(bpy)(NCS)]·HO (4Er, 4Yb) and [Hphen][Ln(phen)(NCS)] (5Er, 5Yb).