Novel thioether Schiff base transition metal complexes: Design, synthesis, characterization, molecular docking, computational, biological and catalytic studies

A series of novel copper(II), nickel(II), zinc(II) and cobalt(II) Schiff base metal complexes were synthesized by the reaction of 2-(benzylthio) aniline with pyrrole-2-carboxaldehyde and characterized by FT-IR, UV-visible, elemental analyses, H-1-NMR, magnetic susceptibility and ESI-MS. The Schiff base ligand posed as an NS-bidentate ligand, confirming the synthesis of metal complexes with the suggested structure, according to the spectrum analysis data. All the complexes acquire square planar geometry. Furthermore, the DFT method was utilized to conduct computational analyses of metal complexes. The spectroscopic (UV-Vis and fluorescence) techniques were employed to probe the binding nature of calf thymus-DNA binding to metal complexes. The metal complexes interact with DNA through intercalative mode, according to the spectroscopic titration data. The antioxidant properties of metal complexes were evaluated using their reducing ability and free radical scavenging activity of DPPH. The antioxidant property is high in isolated complexes. The in vitro anti-inflammatory efficacy of all complexes has also been studied. All the metal complexes exhibited effective anti-inflammatory activity and can be used as synthetic drugs. The synthesized copper(II) complex exhibits excellent catalytic activities for the transformation reaction of alcohol to aldehyde in the presence of hydrogen peroxide. The interaction of metal complexes with active sites of the B-DNA (1-BNA) and 6-COX (COX 2) was studied using docking studies.