Schiff bases represent a class of biologically active and structurally diverse organic compounds that may be involved in copper(II) coordination as N,O-donor ligands. A redox-active biometal, copper is known to play a significant role in cellular metabolism and accounts for a wide range of biological activities exhibited by its compounds, namely antibacterial, antiproliferative, antifungal, antiinflammatory, etc. 4,6-Di-tert-butyl-2,3-dihydroxybenzaldehyde-derived Schiff bases and their Cu(II) complexes have been synthesized and characterized by means of FT-IR, UV-Vis, NMR and ESR spectroscopy, mass-spectrometry, elemental, XRD and thermogravimetric analysis, electrochemical measurements, quantum chemical calculations and molecular docking studies. The compounds were tested in vitro for antibacterial activity on Gram-positive and Gram-negative bacteria, bovine serum albumin and haemoglobin binding, as well as for hemolytic activity and for antioxidant activity in DPPH and ABTS assays. The synthesized ligands and their copper(II) complexes have been found to possess low cell toxicity and exhibit antioxidant activity higher than that of Trolox. Furthermore, several copper(II) complexes have demonstrated antibacterial activity comparable to those of tetracycline and streptomycin. The results obtained have been corroborated by molecular docking studies and interpreted in terms of the effects of copper(II) coordination by the organic ligand on radical-scavenging and bactericidal properties, protein affinity and toxicity of the latter.

An efficient procedure has been developed for the synthesis of 1,4-dihydropyridines containing aliphatic and 2-(1-hydroxycyclopropyl)methyl substituents via multicomponent Hantzsch reaction using europium(III) chloride hexahydrate as catalyst. The synthesized compounds were evaluated for their potential biological activity by simulation of phospholipid bilayer permeability and molecular docking against human protein kinase and cytochrome P450. Study of the effect of the synthesized compounds on the growth of the yeasts Yarrowia lipolytica and Saccharomyces cerevisiae showed the absence of acute toxicity.

The search for new antibacterial drugs has continued to be an urgent matter. One of the approaches is the development of covalent inhibitors using biochemoinformatics at the initial stages. In this work, structures of a few plant-derived substances with electrophilic unsaturated carbonyl and structures of small synthetic compounds suitable for fragment-based drug discovery (FBDD) with -CH₂-Br group were selected as ligands for sets of structures of bacterial proteins. The theoretical assessment was carried out using the Autodock Vina program for calculation and FYTdock for the organization of the process and the analysis of results. Natural Ixerine D as well as synthetic 4-(4-(2-bromoethyl)piperazin-1-yl)-7-nitrobenzofurazan demonstrated the most promising results as potential Cys-targeted inhibitors.

Разработан эффективный метод получения и синтезированы новые тиазоло[3,2-a]пиримидины, содержащие н-пентановый или β-гидроксициклопропановый, а также флуоресцирующий бензо[f]кумариновый заместители с выходами более 60 %. Компьютерными методами (in silico) показана способность полученных соединений проникать через липидный бислой и оценено их сродство к ряду протеинкиназ (соединения 4 и 6 связываются с протеинкиназой AKT1 с кодом PDB 3о96; величины, рассчитываемые программой Autodock Vina энергии связывания (E_bind), составили: -10,9 и -10,6 ккал/моль), ацетилхолинэстеразе и цитохромам P450 человека (для цитохрома P450 3A4, pdb 5vcd, E_bind -12,3 ккал/моль).

An efficient method has been developed for the synthesis of novel [1,3]thiazolo[3,2-a]pyrimidines containing a pentyl or 1-acetoxycyclopropylmethyl group at the 5-position. Potential biological activity of the synthesized compounds has been evaluated in silico by predicting their phospholipid bilayer permeability and by molecular docking to protein kinases and human acetylcholinesterase. Study of the effect of thiazolo­pyrimidines on the growth of Saccharomyces cerevisiae has shown the absence of acute toxicity of these com­pounds. (2Z)-6-Acetyl-2-(2-hydroxy-5-nitrobenzylidene)-7-methyl-5-pentyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3(2H)-one exhibited antibacterial activity against Bacillus subtilis.