New mixed azo imidazole ligand complexes of Ni(II), Cu(II), Cd(II) and Hg(II) were prepared using (E)-2-((4- chloro phenyl)diazenyl)-4,5-bis(4-methoxy phenyl)-1H-imidazole (CPDMI) as a primary ligand and (E)-2-((4- bromo phenyl)diazenyl)- 4,5-bis(4-methoxy phenyl)-1H-imidazole (BPDMI) as a secondary ligand, the general formula for all ions was [M(L1L2Cl₂)]. H₂O. The prepared metal ion complexes were characterized by FT-IR, UV‒Vis spectrophotometric, 1H-NMR, mass spectral analysis, molar conductivity, and magnetic moment techniques. Based on the obtained data, the suggested molecular structure of all the metal complexes is octahedral geometry. The biological activity of the free ligands and their Ni(II) and Hg(II) complexes has also been studied. The molecular docking study was employed to predict and optimize the antibacterial outcomes, and a satisfactory concurrence between experimental and theoretical results was observed.