Synthesis, computational docking, and biological evaluation of some new N-arylacetate nitroimidazole derivatives against Mycobacterium tuberculosis

This research aimed to design and synthesize innovative derivatives of 4-mono and 3,4-disubstituted aryl 4'-nitroimidazole acetates. The synthesis of these compounds involved a condensation reaction between 4-nitroimidazoles and 4-mono/3,4-disubstituted phenyl acetates. Their potential antitubercular properties were evaluated through in vitro and in silico methodologies. The results demonstrated potent anti-tubercular effects of these derivatives against Mycobacterium tuberculosis, particularly in the H37Rv strain, The observed activity is likely due to the role of the deazaflavin-dependent nitroreductase enzyme, which plays a crucial part in generating nitrous oxide radicals. The in silico studies aligned with the in vitro findings, highlighting that compound NP-6 exhibited the most significant activity. Its effectiveness can be attributed to its capacity to establish strong hydrogen bonds, complemented by the role of the bromine atom as an electron-withdrawing group. These promising results suggest that further exploration of these compounds could lead to the development of effective anti-tubercular agents.. KEYWORDS :Aryl acetates, Antitubercular activity, Docking, Mycobacterium Tuberculosis, Nitroimidazole