Co(II), Ni(II) and Cu(II) complexes of (E)-1-(((2,6-dimethylphenyl)imino)methyl) naphthalene-2-ol Schiff base: synthesis, characterization, computational analysis, molecular docking and biological investigations

The condensation reaction between 2,6-dimethylaniline and 2-hydroxy-1-naphthaldehyde results in the formation of Schiff base, (E)-1-(((2,6-dimethylphenyl)imino)methyl)naphthalene-2-ol, 1. The metal complexes, 2–4 were obtained by the reaction of acetate salt of cobalt, nickel, and copper with ligand, 1 in a 1:2 molar ratio(s). The physicochemical methods and spectroscopic techniques such as UV–Visible, FT-IR, NMR, and mass spectrometry were used to characterize ligand and metal complexes. The density functional theory (DFT) with the B3LYP/6–311G basis set was incorporated to optimize structure of ligand and complexes 1–4. The energy of HOMO-LUMO, electrostatic potential, and non-linear optical properties were also investigated. The molecular docking of ligand and complexes 1–4 was achieved using AutoDock/Vina against 1EA1 and 1KZN PDB ID. The ligand and metal complexes were screened for anti-pathogenic properties against E. coli, S. aureus, P. aeruginosa, C. albicans, and A. niger.