Abstract In this paper, we demonstrate how pharmacophore modelling was used to design the analogues of 2-chlorobenzimidazole and the application of molecular docking studies in the evaluation of the ligand affinity for the target. The lead molecule (1-benzyl-2-chloro-1H-benzimidazole) had the highest docking score of -8.0 kcal/mol and was observed to interact with 17 amino acids within the pocket of c-Met Kinase (ALA159, VAL39, TYR32, MET144, ASN142, ARG141, ALA154, ASP155, ALA49, LYS51, LEU90, TYR92, MET93, GLY32, ILE, ASP97 and GLY96). Meanwhile, the ADME characteristics of 1-benzyl-2-chloro-1H-benzimidazole showed approving properties of the lead molecule. Hence, we recommend 1-benzyl-2-chloro-1H-benzimidazoleas promising candidates with high potential to inhibit c-Met Kinase.
Keywords molecular docking, ADMET, bioactive compound, c-Met Kinase, 2-chlorobenzimidazole.