An efficient atom-economical synthetic protocol to access new imidazole-based
N-phenylbenzamide derivatives is described. A one-pot three-component reaction was
utilized to provide a series of N-phenylbenzamide derivatives in a short reaction time (2–4 h)
with an 80–85% yield. The cytotoxic evaluation revealed that derivatives 4e and 4f
exhibited good activity, with IC50 values between 7.5 and 11.1 μM against the tested
cancer cell lines. Computational studies revealed interesting insights: the docking of the
active derivatives (4e and 4f) showed a higher affinity toward the target receptor protein
than the control. Molecular dynamic simulations revealed that the active derivatives form
stable complexes with the ABL1 kinase protein. Moreover, the ADME and drug-likeness of
the derivatives reinforced the potential of the derivatives to be taken up for further
development as anticancer agents.