Copper and nickel complexes based on 4-((4-nitrophenyl)diazenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol; synthesis, characterization, X-ray studies, DFT calculations, molecular docking and antimicrobial activity

The procedure of the preparation of (a) [Cu(II)(ndtp)2(DMF)2] and (b) [Ni(II)(ndtp)2(DMF)2] based on 4-((4-nitrophenyl)diazenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol. [Display omitted] •Two Cu(II) and Ni(II) complexes based on using 4-((4-nitrophenyl)diazenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol were prepared and characterized.•The antibacterial activities of the complexes have been investigated.•DFT calculations and a molecular docking study for the complexes were performed. Two new copper(II) and nickel(II) complexes were prepared using 4-((4-nitrophenyl)diazenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol (ndtp) and well-characterized spectroscopically and thermally and via X-ray studies. X-ray studies confirmed the formation of two octahedral complexes, containing two ndtp and two coordinated DMF molecules. The two complexes were evaluated in vitro against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus and Bacillus cereus. [Ni(ndtp)2(DMF)2] showed an enhanced antibacterial activity against the different bacterial strains compared to the free ligand and that of the [Cu(ndtp)2(DMF)2]. The mean inhibition zones exhibited by [Ni(ndtp)2(DMF)2] were 14.7±0.6, 14.0±1.0, and 16.3±0.6 mm against Escherichia coli, Staphylococcus aureus and Bacillus cereus, respectively. Molecular docking studies of the two complexes were performed with DNA gyrase of Escherichia coli (PDB ID: 6F86) to evaluate the potential antibacterial activities, and it was proved that the complexes were efficient for the receptor.