Microwave synthesized ionic liquids as green catalysts for the synthesis of benzimidazoles: Spectral and computational studies for potential anticancer activity

Abstract

• Innovative, green chemical processes for solvent free, quicker, efficient reaction times & products i.e., MW & ILs. • Modifying conventional organic transformations with green catalysts (ILs) e. g. Benzimidazoles. • Identifying the possibility to develop benzimidazole derivatives as promising anti-breast cancer drugs. • As breast cancer mutant, oxidoreductase enzyme (3hb5) was used as a molecular docking target in this investigation. • Further, Ligand's and/or protein's surface proved to be a useful tool for lead optimization. Imidazolium based ionic liquid (IL) [bmim] Br or 1-butyl-3-methyl imidazolium bromide synthesized from 1-methyl imidazole and butyl bromide by microwave (MW) method and is used for efficient synthesis of benzimidazoles from o-phenylene diamine and aldehydes at room temperature (RT). Our attention has been drawn to the development of cost-effective and environmentally friendly catalytic systems for chemical synthesis because of the increasing need for greener and more sustainable technologies. This procedure has various benefits, including excellent yields (≈100%) of synthesized benzimidazole derivatives in 3 h and product recovery with minimal experimental work-up. The catalytic activity of ionic liquid can be recovered and reused up to four times without losing its activity. The 17 beta-hydroxysteroid dehydrogenase (PDB ID: 3hb5) was used as a target in a molecular docking study of these benzimidazole derivatives using Flare V5GUI software. They have the greatest LF dG score, ranging from −8.03 to −6.3 kcal/mol, indicating that these benzimidazole derivatives could be developed as promising anti-breast cancer drug candidates. Further, the electrostatic complementarity approach outlined here is a useful and versatile technique for drug development. The ability to observe EC values over the surface of a ligand or protein has a huge advantage when considered optimization.