Theoretical studies and evaluation of anticancer properties of two cobalt (III) Schiff base complexes derived from 3,5-dichloro-2-hydroxybenzalde-hyde and 1,2-phenylene diamine

This research aimed to synthesize a tetradentate symmetrical ligand, H2L, through the condensation reaction between 3,5-dichloro salicylaldehyde and 1,2-phenylenediamine. The produced ligand contains [N2O2] donor atoms and forms two new Co(III) Schiff base complexes, namely [CoIII(L)(1-MeIm)2]ClO4 (1) and [CoIII(L) (mrpln)2]ClO4 (2). Then, the structural characterization of these compounds was further examined by experimental techniques such as single x-ray diffraction, CHNS analysis, FT-IR spectroscopy, UV-Vis spectroscopy, and theoretical quantum chemical calculations. Furthermore, the structure's HOMO-LUMO energy gap and molecular electrostatic potential (MEP) were measured using the B3LYP/6-311 G method and compared to experimental data. Hirshfeld surface analysis was employed to investigate intermolecular interactions inside the crystal structures. Subsequently, an investigation was conducted to examine the biological characteristics of the ligand (H2L) and its complexes about SW-480 cancer cells, revealing significant anti-cancer effects. Molecular docking assessments were performed on both complexes to determine their propensity for binding the protein B-cell lymphorna (BCL-2, PDB ID: 4LXD).