Docking Study of Ethionamide Derivatives Against Enoyl-[acyl-carrier-protein] reductase [NADH] as Anti-Tuberculosis Drug Candidate

Abstract

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis. Until now, tuberculosis is still the most dangerous infectious disease in the world. The World Health Organization (WHO) reports that 1.5 million people died of TB (1.1 million HIV negative and 0.4 million HIV positive) with details of 89,000 men, 480,000 women and 140,000 children. Infectious diseases such as TB are treated with antibiotics. Namely Rifampicin (RIF), Isoniazid (INH), ethambutol (EMB), streptomycin and pyrazinamide (PZA) have been used for many years as anti-TB. However, many sufferers are resistant to these first-line drugs. Since the 1980s, tuberculosis cases worldwide have increased due to the emergence of MDR-TB (Multi Drug Resistant Tuberculosis). This study aims to determine the interaction between Enoyl-[acyl-carrier-protein] reductase [NADH] and ethionamide derivatives in producing binding affinity and hydrophobic properties against Mycobacterium tuberculosis. Based on the results of the series that have been carried out, it can be concluded that ADMET (absorption, distribution, metabolism, excretion, toxicity) of the test compound and the ligand both met the requirements. the test compound produced the smallest RMSD value of 34.30 in run 9 of -5.53. This RMSD value >2 might cause the predicted results of the ethionamide interaction to be hydrophobic so that it may be difficult to penetrate Bayer lipids