Synthesis, anticancer, antibacterial, antifungal, DNA interactions, ADMET, molecular docking, and antioxidant evaluation of novel Schiff base and their Co(II), Ni(II) and Cu(II) complexes

Abstract

Here, three bivalent transition metal complexes of [ML2] kind (where M = Co(II), Ni(II), Cu(II); HL = 2-(E)-(5-cyclohexyl-2-methoxyphenylimino)methyl)-5-methylphenol), and various analytical techniques such as elemental analysis, mass, IR, NMR, UV–visible, TGA, magnetic moments, and ESR were employed for characterization. From the analytical data it is found that the Ni (II) and Cu (II) complexes adopted a square planar geometry, while the Co (II) complex adopted an octahedral geometry. Molecular docking investigations were carried out of Schiff base ligand (HL), the results illustrated that the ligand exhibited significant affinities for a few proteins. Monometallic metal compounds interaction with CT-DNA was studied by fluorescence measurements, viscosity and UV–Vis investigations, which is illustrated that all the three metal compounds strongly intercalated to CT-DNA. The synthesized metal compounds (1a-1c) with supercoiled pBR322 DNA was used in cleavage experiments. Based on findings, DNA cleavage by the Cu(II) complexes was more effective than that of the Co(II) and Ni(II) compounds. All synthesised compounds toxic effects on cancer cell lines A-549 and MCF-7 were evaluated by MTT assay. The obtained results indicated that Cu(II) complex is more effective towards tumour cells than other complexes. In addition to the evaluation of all synthesised complexes for antimicrobial properties, it was observed that all of the metal complexes showed higher efficacy against microorganisms compared to the free ligand. Finally, drug likeness and ADMET studies was performed on Schiff base ligand (HL). These studies indicated that the ligand possessed high potency and showed potential as a drug agent for pathogens causing deformities.