Molecular docking of Schiff base 2-((phenylimino)methyl) benzoic acid and its metal complexes

A Schiff base ligand was synthesized via the condensation of 2-carboxybenzaldehyde with aniline, yielding 2-((phenylimino)methyl)benzoic acid. Two complexes, copper (II) and iron (III), were subsequently prepared, and their structures were characterized by elemental analysis (C, H, N), molar conductivity tests, FT-IR spectrophotometry, UV–visible spectra, and magnetic moments. The results of electronic spectra measurements and magnetic moments suggested an octahedral arrangement of ligand donor atoms around the metal ions. IR spectra indicated bidentate coordination of donor atoms around the metal ions. Two complexes exhibited a 1:2 metal:ligand ratio. The Escherichia coli (Gram-negative) and Staphylococcus aureus (Gram-positive) bacterial strains were used to assess the antibacterial activity of the ligand and its metal complexes at concentrations of 10⁻² and 10⁻³. Bacterial strains showed that the ligand and its complexes exerted better activity against Staphylococcus aureus cells than against Escherichia coli cells. The molecular docking of the ligand and its complexes in the binding site of PDB:ID:3jzf and PDB:ID:4dq2 shows that the iron complex has the highest docking score (-8.2 Kcal /mol, RMSD value of 2.236 Ao), (-8.0 kcal/mol) with the best RMSD value of 1.092 Ao) respectively.