Indolyl-Derived 4H-Imidazoles: PASE Synthesis, Molecular Docking and In Vitro Cytotoxicity Assay

The strategy of the nucleophilic substitution hydrogen (SNH) was first applied for metal-free C-H/C-H coupling reactions 4H-imidazole 3-oxides with indoles. As a result, series novel bifunctional azaheterocyclic derivatives were obtained in yields up to 95%. In silico experiments on molecular docking performed evaluate binding possibility synthesized small molecules selected biotargets (BACE1, BChE, CK1δ, AChE) associated pathogenesis neurodegenerative diseases. To assess cytotoxicity compounds, vitro also carried out healthy human embryo kidney cells (HEK-293). leading compound bearing both 5-phenyl-4H-imidazole and 1-methyl-1H-indole moieties defined as prospective molecule possessing lowest (IC50 > 300 µM HEK-293) highest energy protein–ligand complex (AChE, −13.57 kcal/mol). developed compounds could be particular interest medicinal chemistry, particularly targeted design small-molecule candidates treatment disorders.