Synthesis, evaluation, in silico ADMET screening, HYDE scoring, and molecular docking studies of synthesized 1-trityl-substituted 1H-imidazoles

A three-stage synthetic approach made the imidazole series structurally related to clotrimazole. Firstly, benzophenone derivatives were converted to corresponding triphenylmethanol using the Grignard reaction. Then, the triphenylmethanols were reacted with thionyl chloride (SOCl2) to form triphenylchloromethanes. Finally, imidazole derivatives were obtained from substitution reactions with higher yields. All compounds and clotrimazole were characterized using spectroscopic methods, including FTIR, H-1 NMR, C-13 NMR, F-19 NMR, and MS spectroscopies. The biological activity of the resulting compounds was tested against Candida albicans yeast and bacteria (Micrococcus luteus and Escherichia coli) using the agar diffusion test as a technique. The synthesized chemical's imidazole moiety (6b) showed significant antibacterial activity and in vitro activity against Micrococcus luteus. Molecular docking experiments were also performed to determine the modes of interactions between the produced compounds and the active site of anticandidal azole target enzyme lanosterol 14-a-demethylase (CYP51). The bioavailability of the most synthesized compounds was excellent, as evidenced by their drug-likeness and in silico ADMET characteristics. As a result, the synthesized chemicals can be thought of as potential therapeutic candidates for further research. [GRAPHICS]