Synthesis, Molecular Docking, and <i>In vitro</i> Antimycobacterial Studies on N'-arylidene-4-nitrobenzohydrazides

Background Mycobacterium tuberculosis (Mtb) is an organism that causes tuberculosis (TB). In 2019, 10 million individuals worldwide contracted tuberculosis, with 1.4 million people dying from the disease each year (World Health Organization, 2021). Hydrazones- hydrazide-based drugs have been shown to be bactericidal against M. tuberculosis replication. Objectives We herein intended to synthesize a series of acid hydrazones (3a-3l) by condensing 4-nitrobenzohydrazine with substituted aromatic acids in ethanol at room temperature. Materials and methods All newly synthesized compounds were characterized by standard spectroscopic techniques. Synthesized compounds were then tested for anti-mycobacterial activity against H37Rv strains. Molecular docking analysis was performed for three crystal structures of 1ENY, 1TED and 2FUM Mycobacterium tuberculosis receptors. Results Among all tested molecules, 3i (MIC: 50 μg/mL) and 3b (MIC: 50 μg/mL) were found to be the best ligands for further development of new anti-TB drug. We found that our proposed molecules have higher docking scores, corresponding standard anti-TB agents, such as ciprofloxacin and isoniazid. Synthesized compounds were found to have druglikeness properties when tested with Lipinski's filter for drug-likeness. Conclusion Our current study proposes N'-arylidene-4-nitrobenzohydrazides as anti-TB agents. Agents with such system can be developed in future for development into active lead molecules.