Synthesis, characterization, DFT, molecular docking, and in vitro screening of metal chelates incorporating Schiff base

The new complexes were formed by reacting Mn(II), Co(II), Ni(II), and Cu(II) with unsymmetrical Schiff base ligands, HL1 and HL2 , in a [1M:1L] molar ratio. Complexes were synthesized with high yields. Metal chelate structures were identified through FT-IR, elemental analyses, magnetic moment, and molar conductivity measurements. According to FT-IR findings, the Schiff base ligand HL1 acts as tridentate by binding with metal ions, confirming tetrahedral geometry. While the ligand HL2 is tetradentate, magnetic moment research indicated an octahedral structure. Theoretical calculations were performed using DFT. The synthesized complexes were tested for antibacterial activity against two types of Gram-positive bacteria: S. aureus and Gram-negative K. pneumoniae. Further molecular docking analysis revealed information about the ligand's binding energy and interaction with the protein receptor (ID:3BFV) of the bacteria. Bull. Chem. Soc. Ethiop. 2025, 39(4), 687-701. DOI: https://dx.doi.org/10.4314/bcse.v39i4.7