In Silico Admet and Molecular Docking Studies of Thiazolidinone Derivatives as Potential Antitubercular Agents

risk, and non-mutagenic behaviour for most compounds. Molecular docking studies demonstrated favourable binding affinities toward the target protein, with docking scores ranging from –5.7 to –8.6 kcal/mol. Compounds 3a and 3b exhibited the best docking scores, while compounds 3a and 3d demonstrated significant in vitro antitubercular activity, indicating favourable ligand–protein interactions. The combined experimental and computational findings suggest that the synthesized thiazolidinone derivatives possess promising Tuberculosis (TB) remains one of the leading infectious diseases worldwide, necessitating the continuous development of novel antitubercular agents with improved efficacy and safety profiles. In the present investigation, a series of novel N-(4-oxo-3-aryl-1,2-thiazolidin-2-yl) pyridine-3-carboxamide derivatives 3(a–e) were synthesized and evaluated for their antitubercular potential. The synthesized compounds were characterized by physicochemical parameters, FT-IR spectroscopy, and ¹H NMR spectral analysis, which confirmed the successful formation of the desired thiazolidinone derivatives. The synthesized compounds were screened for antitubercular activity against Mycobacterium tuberculosis H37Rv strain using the Resazurin Microtiter Assay (REMA) plate method. Among the tested derivatives, compounds 3a and 3d exhibited significant antitubercular activity, while compounds 3b and 3c demonstrated moderate to good activity and compound 3e showed moderate activity. In silico studies, including Molinspiration physicochemical evaluation, bioactivity prediction, ADMET analysis, and molecular docking studies, were carried out to assess the drug-likeness and pharmacokinetic properties of the synthesized molecules. Molecular docking studies were performed using AutoDock Vina software to evaluate ligand–protein interactions and binding affinity toward the selected target protein. All compounds obeyed Lipinski’s Rule of Five with zero violations and showed favourable oral bioavailability parameters. ADMET predictions indicated high predicted intestinal absorption, acceptable distribution profiles, absence of predicted hERG inhibition indicating low cardiotoxicityantitubercular potential and may serve as valuable lead molecules for further optimization and development of novel anti-TB agents.