Synthesis, structure, DNA/protein molecular docking and biological studies of hydrazone ligand derived Cu(II) and VO(IV) complexes

[Display omitted] •Synthesis of new Cu(II) and VO(IV) complexes from hydrazine ligands.•Characterization and structural analysis of Cu(II) and VO(IV) complexes.•Complex 1 andd 2 have significant DNA and HSA binding ability.•Complex 1 and 2 showed better antimicrobial activity. In this study, Cu(II) (1) and VO(IV) (2) complexes are synthesized from hydrazones, HL1=(E)-N′-(2-hydroxy-3,5-diiodobenzylidene)-4-tert-butylbenzohydrazide and HL2=(E)-N′-(3-bromo-5-chloro-2-hydroxybenzylidene)-4-tert-butylbenzohydrazide and are well characterized by the way of different spectroscopic and analytical techniques. The chemical structure of complexes 1 and 2 is confirmed by single crystal X-ray crystallography studies. The molecular docking studies are carried out to better comprehend the preferential mode of binding of these compounds against biomecular targets such as DNA and plasma protein (HSA). Complex 1 revealed the lowest ACE value (−503.36 kcal/mol), suggests that the potential DNA binding efficacy of complex 1 is being stronger than the other compounds of interest. Besides, complexes 1 and 2 displayed better binding affinities with HSA protein molecules relative to their respective parent hydrozone ligands. These results have been reflected as their significant antibacterial and antifungal activities.