Facile Green Synthesis of Bromoaniline Molecules: An Experimental and Computational Insight into their Antifungal Behaviour

Abstract

Through the bromination of organic substrates using cetyltrimethylammonium tribromide (CTMATB), a series of bromoanilines have been synthesized using a greener synthetic process. The synthesized bromoanilines were optimized by testing for antifungal activity against Fusarium oxysporum, Penicillium italicum, Candida albicans and Aspergillus niger. The ADMET profiling was studied to determine the drug likeliness of the compounds. In silico studies were done to understand the ligand-protein interaction of the compounds with a target protein. Density functional theory (DFT) studies have been carried out in order to study the reactivity of the compounds through their bandgap energy to supplement and validate the antifungal property of the synthesized compounds.