Synthesis, characterization, DFT calculations and application of some metal complexes derived from 2-(((2-(dimethylamino)ethyl)amino) (4-nitrophenyl)methyl)-3-hydroxynaphthalene-1,4-dione

Vanadium, Ruthenium and Nickel complexes were synthesized using tridentate (ONN) donor mannich base ligand derived from bioactive molecule lawsone. The proposed structures of these complexes were characterized by various spectroscopic techniques such as UV-Vis, FT-IR, EPR, and ESI-MS. Computational studies were carried out for the synthesized ligand and complexes with proposed geometries using the DFT method. B3LYP/6-311G (d, p) and LanL2DZ basis set was used to assess the bond length, bond angle, HOMO, and LUMO energy gap (& UDelta;E). Several techniques were used to examine the binding ability of complexes with macromolecules such calf thymus DNA (CT-DNA) and bovine serum albumin (BSA). It was proposed that the binding feature was either electro-static, intercalation, or groove binding. Furthermore, in-vitro anticancer efficacy and antibacterial activity of the compounds were evaluated. The complexes demonstrated a concentration-dependent effective influence on reducing the cell viability of liver cancer cells (HepG2). The results of the antibacterial activity demonstrated a notable impact on gram positive bacteria. It was observed that, metal incorporation enhanced the biological activity of the organic ligand.

Automated summary

Vanadium, ruthenium, and nickel complexes were synthesized using a tridentate (ONN) donor mannich base ligand derived from the bioactive molecule lawsone. The structures of these complexes were analyzed using various spectroscopic techniques and computational studies. The binding ability of the complexes with macromolecules and their biological activities were examined, showing notable effects on cancer cells and gram positive bacteria.