New Cu(II) and VO(II)-O,N,O-aroylhydrazone complexes: Biological evaluation, catalytic performance, ctDNA interaction, DFT, pharmacophore, and docking simulation

Abstract

Polar mononuclear Cu(II) (CuSSL·H2O) and VO(II) (VOSSL·0.5H2O) complexes were prepared employing 4-hydroxy-3-((2-(4-methoxybenzoyl)hydrazineylidene)methyl)benzene sodium sulfonate ligand (H2SSL) under green conditions. The ligand and its complexes were characterized by various spectroscopic (1H &13C NMR, IR, UV–Visible, and Mass) and analytical tools (elemental analysis (EA), thermogravimetric analysis (TGA), conductivity, and magnetic moments). The ionic sodium sulfonate group enhanced the catalytic potential of the two complexes, as green catalysts, in the epoxidation of 1,2-cyclohexene using H2O2 under homogeneous reaction conditions. Interestingly, complete epoxidation (100% conversion) of 1,2-cyclohexene was observed using water as an environmentally friendly solvent. The high valent ion (V4+) in the VO(II)-catalyst offered better catalytic efficiency than that of the low valent ion (Cu2+) in the Cu(II) catalyst. The new compounds' biological activity was assessed using different microbes (Staphylococcus aureus, Serratia Marcescence, Escherichia coli, Candida albicans, Aspergillus flavus, and Trichophyton rubrum), as well as various cancer cell lines (HepG2, MCF-7, and HCT-116). Additionally, their antioxidant potential was also examined by DPPH radical scavenging and SOD assays. Moreover, the activity of the new reagents was assessed towards ctDNA-interaction by spectrophotometry and viscosity measurements. Both M(II)-complexes offered higher antimicrobial, anticancer, and antioxidant potential compared to that of their free ligand. Conformational and in-silico studies were carried out to support the newly synthesized complexes' catalytic and biological properties.