SnFe 2 O 4 Nanocatalyst for the Synthesis of Arylbenzimidazoles from Aqueous Cascade Reaction and the Computational Study of the Mechanism and Application of the Products as Putative Human Transmembrane Protein Activators

Abstract In this work, an efficient and green method has been presented to prepare arylbenzimidazoles via an aqueous one-pot two–step cascade reaction. The reaction conditions were optimized by varying the reaction parameters. The products were obtained using the reaction between aldehydes, malononitrile, and 1,2–phenylenediamine. Moreover, SnFe2O4 nanoparticles were used as the heterogeneous catalyst at room temperature under an inert atmosphere. The structural properties of synthesized arylbenzimidazoles were investigated by using FT-IR, NMR, and mass spectrometry. The morphology and composition of the catalyst have been defined by SEM, XRD, UV–Vis, FTIR, and Raman spectroscopy. Ten different arylbenzimidazoles derivatives were prepared in 70–98% yield and the structural properties of them were investigated using FT–IR, NMR, and mass spectrometr. The plausible reaction mechanism was proved using DFT calculations. Furthermore, molecular docking simulations identified that the synthesized arylbenzimidazoles as an activator of transmembrane proteins of the human innate immune system. The effectiveness of this new method for the synthesis of Arylbenzimidazoles has been proved by experimental data and DFT calculations. The usefulness of the product as Human Transmembrane Protein Activators was proved using Docking studies.