New derivatives of N-(R-phenyl)-3-(4-methyl-1-piperazinyl)-1,3-thiazole-2(3H)-imine with the medium to high yields were synthesized by the Hantzsch reaction in the ethanol medium. The structure of target compounds was confirmed by elemental analysis and NMR spectroscopy. The antimicrobial activity of 1,3-thiazoline derivatives with the N-methylpiperazine moiety against sulfate-reducing bacteria of Desulfovibrio sp. М.4.1 strain was studied. It was found that substances containing the halo-and unsubstituted phenyl fragment in the position 4 of the thiazoline cycle showed the potent antimicrobial activity.

No abstract

The aim of the study was to determine the possibility of suppression of the prostaglandin synthesis by new derivatives of N-phenylanthranilic acids; they inhibit the activity of the microsomal prostaglandin E synthase-1 (mPGES-1) enzyme using the method of a flexible molecular docking. For the docking studies the crystallographic structural models with high resolution from Protein Data Bank were used: mPGES-1 in the complex with glutathione (pdb code 4AL0). A flexible molecular docking was carried out using the Molecular Operating Environment (MOE) software package. According to the results of the docking studies four scoring functions were calculated (Affinity dG Scoring, Alpha HB Scoring, London dG Scoring, GBVI/WSA dG Scoring). The values of the scoring functions calculated indicate the thermodynamic probability and energy favorability of forming complexes between molecules of the substances under research and the specified receptor, in which arrangement of ligands in the active site of the receptor and residues of amino acids of side chains are of similar geometry and types of binding of the known inhibitors of mPGES-1 determined on the basis of the crystallographic studies.

No abstract