Synthesis, characterization, in vitro cytotoxicity activity, and molecular docking studies of mononuclear and binuclear Macroacyclic Schiff base complexes

Abstract

A number of binuclear and mononuclear macroacyclic Schiff base complexes containing piperazine moieties were synthesized. The binuclear complexes (M2L1) characterized by elemental analysis, IR and, also Ni(II) complex by a X-ray single crystal structural analysis. In this case, X-ray showed that each nickel atom is in a mer-N3O3 octahedral coordination environment. Moreover, mononuclear macroacyclic Schiff base complexes (ML2 and ML3) were prepared based on the condensation reaction of an amine containing piperazine moiety and 2-hydroxy banzaldehyde or formyl pyridine in 1:2 mol ratio in the presence of Ni(II), Cu(II), and Co(II) ions. All of compounds were characterized by elemental analyses, FT-IR, mass spectrometry and ligands characterized by 1H and 13C NMR spectroscopy. The cytotoxicity of the complexes was evaluated against two different cancer cell lines including MCF-7 (breast) and A549 (lung) adenocarcinoma cells. In general, binuclear complexes, possesses a higher cytotoxic effect against the tested cells than the other complexes. In addition, the biological assessment of complexes have been examined via molecular docking. As an interesting results, the binuclear complexes have the highest inhibition effect against cytotoxic receptors.