Synthesis, Characterization, Investigation of Anticancer Activity and Molecular Docking Studies of N2O2 Type Schiff Base Ligand and Metal Complexes

Schiff base ligands and their metal complexes play a great important role in pharmaceutical sciences because of their wide and significant activities. They are versatile pharmacophores for the design and discovery of many drugs. In this study, a Schiff base ligand and its complexes were synthesized. Some spectroscopic techniques such as FT-IR, 1H-NMR, 13C-NMR, XRD, SEM, and UV-Vis were used for structural characterization. Antiproliferative activities of the synthesized ligand and complexes were investigated on the human breast (MCF-7) and colon (HT-29) cancer cell lines by XTT [2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-2H-tetrazolium] method. The obtained data showed that the ligand and complexes exhibited dose-dependent and cell-selective in vitro antiproliferative activity on the tested cell line. In addition, it was determined that complexes showed statistically higher cytotoxic activity compared to the ligand. The binding parameter values and the important amino acids in the binding site were determined between the possible lead compounds synthesized by molecular docking from in silico approaches and the target. A molecular docking study of the cobalt complex was performed against Bcl-2 (PDB ID:4IEH) and DNA recognition (PDB ID:423D) targets. In conclusion, these data show that the synthesized Schiff base ligand and metal complexes have the potential to be evaluated as a chemotherapeutic agent. © 2024 Wiley-VCH GmbH.