An experimental and theoretical investigation of antimicrobial and anticancer properties of some new Schiff base complexes

2-((E)-(4-((E)-4-chlorobenzylidene)amino)phenyl)imino)methyl)naphthalen-1-ol, a new Schiff base ligand, was made and then metalated with Mn(II), Co(III), Ni(II), Cu(II) and Zn(II) metal ions. The compounds were characterised by different techniques, such as CHN, AAS, IR, NMR, UV-Vis, TGA, and XRD. The result confirmed that the ligand coordinated with the metals in a bidentate nature, bonding through phenolic oxygen and azomethine nitrogen atom with an octahedral geometry. The XRD patterns of the compounds indicate that ligand and complexes of Mn(II) and Zn(II) have a crystalline nature, while the Co(III), Ni(II), and Cu(II) complexes have an amorphous structure. The agar diffusion method (hole plate) was used to evaluate the ligand's and its complexes' antibacterial and antifungal effects on Candida albicans and Salmonella enterica ser. typhi, respectively. It was observed that the Co(III) complex had the highest activity among the compounds against microbial strains. The IC50 values demonstrated that the Cu(II) complex displayed the highest activity among all the synthesised compounds against A549, HepG-2, and PC-3 cancer cell lines. Furthermore, molecular docking simulation revealed that the Co(III) complex was shown to have a high binding affinity with the active sites of two targets of microbial strains. Also, it was shown that the Cu(II) complex has a high binding affinity with the active sites of three targets in the cancer cell lines A549, HepG-2, and PC-3. This was shown by the way the different modes of interactions formed.