Abstract
Abstract In this present study, a novel series of 1-(4-fluorobenzyl)-2,4,5-triphenyl-1H-imidazole derivatives (2a-d) have been synthesized and characterized by elemental, FT-IR, 1H, 13C NMR and LC-Mass spectral techniques. The compound (2a) confirmed by Single-crystal X-ray diffraction. The single-crystal XRD data were in excellent agreement with DFT calculations obtained by optimized geometrical parameters. The HOMO-LUMO energy gap calculations predict energy along with their overlapping of an atomic orbital. The structure is described as the cause as possible NLO material since it has a high µβ0 value. The anticancer activities of compounds (2a–d) were analyzed using docking studies and it is compared with their experimental results. The imidazoles (2a–d) with 3ERT protein have also been evaluated the binding methods and interaction patterns of the docking studies. The compounds (2a–d) of the anticancer activities were tested as opposed to the cell line MCF-7 human breast cancer. The imidazoles showed outstanding cytotoxicity towards cancer cells.
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