Bioactive M(II) complexes of amino acid-based N3O donor mixed ligand: in vitro and in silico DNA binding studies

Three novel mixed ligand M(II) complexes, namely [CoL¹L²Cl₂] (1), [CuL¹L²Cl₂] (2), and [ZnL¹L²Cl₂] (3), were synthesized using 1,4-naphthoquinone, L-histidine, and 1,10-phenanthroline as ligands. The ligand framework and the corresponding structural changes on complexation were ascertained based on the results of elemental analysis, conductivity measurements, magnetic behavior, FT-IR, UV-visible, ¹H NMR, ¹³C NMR, ESR spectral studies, and ESI mass spectrometry. The biological action of the ligand (L) and complexes 1–3 such as DNA binding and cleaving ability were studied. Results suggest that the ligand and the complexes could interact with calf thymus-DNA (CT-DNA) via intercalation mode. Additionally, complex 2 displayed potential antioxidant activity in in vitro studies. Docking simulation was performed to position the ligand and the complexes into the active site of BDNA (IBNA) to determine the probable binding mode.