Molecular Docking Studies of Novel Benzimidazole Macromolecules

Abstract Biologically active benzimidazole derivatives are successfully prepared. The produced compound 2‐hydrazinobenzimidazole ( N1 ) and 5‐methoxy‐2‐hydrazinobenzimidazole ( N2 ) have been synthesized via reacting aqueous hydrazine with 2‐mercaptobenzimidazole (MBI) and 5‐methoxy‐2‐mercaptobenzimidazole (MMBI), respectively. These two compounds are used to prepare the compounds N3–N11 . The synthesized compounds are characterized by physical and spectroscopic techniques. Molecular docking of synthesized compounds indicates that compound N5 , N10 , and N11 have good antitumor properties. Furthermore, the theoretical studies prove that all the synthetic compounds in the study showed good lipophilicity, with a range of 0.132–3.739.