Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety.

Tetrasubstituted imidazoles containing a benzothiazole moiety can be formed by a one-pot three-component synthesis from aldehydes, benzil, and 1,3-benzothiazol-2-amine. The synthesized compounds (1–4) are characterized by Fourier-transform infrared spectroscopy (FT-IR), nuclear magnetic resonance spectroscopy (13C, 1H NMR), and mass spectra. The derivatives (1–4) were predicted as anti-breast cancer by docking and DFT study utilization. Discovery Studio Visualizer (DSV) and MGL (Molecular Graphic Laboratory) performed the Autodock procedure. Molecules' adsorption sites were revealed by measuring the total electron density (TED). Furthermore, variables were utilized to determine which of the molecules were more efficient than the others. The binding energy (Eb) of organic compounds was employed in docking simulations to investigate the inhibitory ability. DFT and docking revealed that 1, 2, and 3 were the most effective inhibitory positions. [ABSTRACT FROM AUTHOR]