A simple highly adjustable and effective synthesis of aryl imidazole ligand HL namely (2‐(1‐butyl‐4,5-diphenyl‐1H‐imidazol‐2‐yl)(4-bromophenol) was discussed where it was prepared by cyclo condensation of 5-Bromo-2-hydroxybenzaldehyde, benzil and Butan-1-amine. Three new Cr(III), Fe(III) and Cu(II) complexes of aryle imidazole ligand were synthesized. The multi-substituted aryl imidazole ligand (HL) and its complexes were characterized by using physicochemical and IR and electronic spectral analysis. The crystal and molecular structure of aryle imidazole ligand HL was discussed by using maXus. The structure of the titled aryl imidazole ligand HL and its metal complexes were discussed theoretically by using Gaussian 09 program at the B3LYP/LANL2DZ level of theory. The obtained data showed that the new complexes have 1:1 molar ratio (metal: ligand) and non-electrolytes in nature. The newly prepared CrL, FeL and CuL complexes have a distorted-octahedral geometry. Density Functional Theory (DFT) calculations have been carried out to investigate the equilibrium geometry of the ligands and its complexes using Gaussian 09 program at the B3LYP/LANL2DZ level. Moreover, the new compounds were tested against the selected species of microorganism namely Staphylococcus aureus (+ve), Pseudomonas aeruginosa (-ve), Escherichia coli (-ve) and also against Candida albicans, Aspergillus flavus and Trichophyton Rubrumin. The result showed that new compounds showed high efficacy towards the growth inhibition of the selected pathogenic microorganism. Moreover, the interaction of new complexes with CT-DNA was studied by different methods. The result showed that the interaction mode of new complexes with CT-DNA is an interaction. Furthermore, the growth inhibitory effects of the new compounds were tested against Hep-G2 cell line, MCF‐7 cell line and HCT-116 cell lines. From the study it could be concluded that the new Cr(III), Fe(III) and Cu(II) complexes are more potent than their corresponding imidazole ligand and follow the order: CuL > CrL > FeL >HL.