Synthesis, characterization, DNA interaction, BSA/HSA binding activities of VO(IV), Cu(II) and Zn(II) Schiff base complexes and its molecular docking with biomolecules

Abstract Novel VO(IV), Cu(II) and Zn(II) Schiff base metal complexes (NNPV, NNPCu and NNPZn) were prepared by using 2-hydroxy-1-napthaldehyde and N-phenyl-o-phenylenediamine respectively. The metal complexes like NNPV, NNPCu and NNPZn were characterised by elemental analysis, UV–visible, FT-IR,1H NMR, ESI-MS and ESR spectral techniques. The spectral data were used to confirm that the formation of metal complexes with their proposed structure. The in vitro antibacterial activities of prepared compounds were studied against five bacterial stains like Bacillus amyloliquefaciens, Staphylococcus epidermidis, Staphylococcus aureus, Bacillus cereus and Bacillus subtilis by disc diffusion method in agar solutions. This result shows that the metal complexes have better antibacterial activities against Staphylococcus aureus when compared with the other bacterial strains. The DPPH free radical scavenging system was used to assess the antioxidant activities of metal complexes. The isolated complexes have good antioxidant activities with the DPPH radical. The binding nature of bio molecules (CT-DNA, BSA and HSA) with metal complexes has been studied by spectroscopic (UV–visible and fluorescence) methods. From the spectroscopic titration results, the metal complexes bind to DNA via an intercalation mode and the protein molecules (BSA and HSA) have a good binding nature with the metal complexes. Furthermore, the purpose of the molecular docking studies was to better understand how metal complexes interact with bio molecules (CT-DNA, BSA and HSA).