Unveiling the Antitubercular Potential of Furan–Nitrophenyl Schiff Base Hybrids: A Molecular Docking and Drug-Likeness Perspective

In this study, we report the synthesis and characterization using various spectroscopic techniques of a series of six new furan-based Schiff base derivatives as potential antitubercular agents. The strategic incorporation of the furan scaffold and nitro group, both known for their diverse biological activities, provided a strong rationale for their evaluation against tuberculosis. Molecular docking simulations were employed to assess the binding affinities of these compounds towards enoyl-acyl carrier protein reductase (InhA), a validated and essential target in M. tuberculosis. Remarkably, all synthesized compounds exhibited superior binding scores (–6.074 to –9.939 kcal/mol), compared to the clinically used antitubercular drug isoniazid (–4.585 kcal/mol), indicating their potential as potent InhA inhibitors. Furthermore, in silico absorption, distribution, metabolism, and excretion (ADME) predictions were performed to evaluate the drug-likeness of these compounds. The findings highlight the balanced combination of potent target binding and drug-like characteristics achieved by these furan-based Schiff base hybrids.