Abstract

Objective: This article focused on the synthesis and characterization of heterocyclic compounds containing two heteroatoms, as well as computational investigations, the acetylcholinesterase enzyme assay, and antioxidant properties. Methods: in this article, we conducted multicomponent reactions and these reactions were based on the condensation method. The DPPH method was used to determine antioxidant activity results. Results: The present study includes the synthesis of 3-{[(1-H-benzimidazole-2-yl)sulfanyl](heterocarbaldehyde)methyl}4-hydroxy-2-H-benzopyran-2-one derivatives by the one-pot multicomponent reaction and further structures were characterized by various analytical techniques. Discussion: Design and synthesis of coumarin derivatives and confirmed by different spectroscopic techniques DFT calculations at B3YLP/6-311+G(d,p) were used to perform geometry optimization on the coumarin derivatives. MEP provides a visual method for understanding a molecule’s reactivity. In Acetylcholinesterase inhibitory assay, the HeLa cell line is treated with synthesized compounds and compounds show promising activity. Additionally, the 3D representation of all derivatives’ interactions with proteins and ligands as well as the active site of ligands on receptor surfaces. Conclusions: A novel series of coumarinbenzimidazole compounds was successfully developed and synthesized. Among all, compound (IVa) demonstrates good inhibition against Hela cancer cell lines, which is corroborated by in silico docking studies in which (IVa) compound has a good binding affinity of –10.1 kcl/mol, indicating the best binding interactions with the receptor when compared to the target molecules.