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

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] 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]. 2 (DMF) 2 ]. The mean inhibition zones exhibited by [Ni(ndtp)2(DMF)2] 2 (DMF) 2 ] were 14.7+0.6, +0.6, 14.0+1.0, +1.0, and 16.3+0.6 +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.