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Abstract

A new imidazole derivative, 2-(4-bromophenyl)-1-(3-fluoro-4-methylphenyl)-4,5-diphenyl-1H-imidazole (I) was synthesized and characterized by IR, Mass, NMR (1H and 13C), Single crystal X-ray diffraction, and elemental analysis techniques. Hirshfeld surface analysis was performed to find out the intercontacts in the crystal structure. Density functional theorem (DFT) based calculations viz. optimized geometry, frontier molecular orbital analysis and vibrational analysis were performed using Gaussian09 software at B3LYP functional and 6–31G* level basis set and compared with experimental values. The calculated geometric parameters are consistent with XRD data. Stability and charge transfer within the compound was explained by frontier molecular orbital calculations. Molecular electrostatic surface analysis revealed that positive potential is concentrated on the nitrogen atoms of the imidazole ring. Molecular docking of the compound to the active site of Candida albicans dihydrofolate reductase (PDB ID: 4HOE) revealed that the molecule is tightly bound to the target protein, with good docking score compared to standard ciprofloxacin.