Design molecular docking synthesis and biological evaluation of benzimidazole derivatives as antimicrobial agents

Abstract

The major challenge of medicinal chemistry is to discover new and potent antimicrobial agents having less toxicity and resistance. Benzimidazole derivatives were reported as antimicrobial activity. For design of new novel benzimidazole molecules literature review was carried out on synthetic scheme for benzimidazole and their pharmacological action. Sixty six compounds of benzimidazole derivative were designed and docking study of them done using Surflex software. Among them twenty eight compounds with good docking score were selected and synthesized by condensing o-phenylene diamine with substituted aliphatic and aromatic acids. All synthesized compound were docked on 1MOQ for antibacterial, 2WUZ for antifungal in order to predict the binding affinity of synthesized compounds using Surflex. Thin layer chromatography (TLC), Infra-red spectroscopy, Mass spectroscopy and PMR were used for characterisation of synthesized compounds. The synthesized compounds were evaluated for antibacterial activity on S. aureus, and E.coli strain of bacteria. The Aspargillus niger fungi strain was used for evaluation antifungal activity. SAR study of benzimidazole derivative were done. The result of biological activity indicates that 2-fluoro substituted benzimidazole compound is the most active compound among all 28 compounds. These results also compare with docking results. The current research will help in discovery of novel potent antibacterial, antifungal and antitubercular compounds. newline