Synthesis, characterization, anticancer activity, and molecular docking study of some metal complexes with a new Schiff base ligand

2-((E)-((4-(((E)-4-methoxybenzylidene)amino)phenyl)imino)methyl)naphthalen-1-ol, a new Schiff base ligand, was made and then metalated with number of metal ions. The compounds were characterized by various techniques. The result confirmed that the ligand coordinated with the metals in a bidentate nature, through azomethine nitrogen and phenolic oxygen atom; and gave an octahedral geometry. The XRD patterns of the ligand and complexes of Fe(III), Co(III), and Zn(II) have a crystalline nature, while the Ni(II), and Cu(II) complexes have an amorphous structure. The antibacterial and antifungal effects were investigated. It was observed that the Zn(II) and Fe(III) complexes had the highest activity among the compounds against S. enterica ser. typhi and C. albicans, respectively. The IC50 values demonstrated that the Ni(II) complex displayed the highest activity against A549, HepG-2, and PC-3 cancer cell lines. Fur-thermore, molecular docking simulation revealed that the Zn(II), Co(III), and Ni(II) complexes were shown to have a high binding affinity with the active sites targets of S. enterica ser. typhi bacteria and C. albi-cans fungi strains, and the active sites of three targets in the cancer cell lines A549, HepG-2, and PC-3, respectively. (c) 2022 Elsevier B.V. All rights reserved.