<![CDATA[Tuberculosis (TB) is a significant communicable disease resulting from Mycobacterium tuberculosis infection. The persistence and resistance of this pathogen are due to its cell wall structure, rich in mycolic acids synthesized through the InhA enzyme. Given increasing resistance to isoniazid, the discovery of new compounds capable of inhibiting InhA is necessary. This study evaluates the potential of bioactive compounds from Crassocephalum crepidioides as InhA inhibitors against Mycobacterium tuberculosis using an in silico approach, including drug-likeness analysis, toxicity analysis, and molecular docking. A total of 66 bioactive compounds were identified from literature studies. The compound structures were downloaded from PubChem and screened based on drug eligibility using Lipinski's rules and toxicity predictions through SwissADME and ProTox 3.0. Seven compounds met the criteria for nontoxicity (Class 6) and drug eligibility. Molecular docking results using AutoDock Vina 1.2.7 through PyRx 0.8 against InhA showed that doconexent had the lowest binding affinity (-7.1 kcal/mol), surpassing the isoniazid control (-5.8 kcal/mol). Interaction analysis using BIOVIA Discovery Studio Visualizer 2020 showed that doconexent formed stronger hydrogen bonds and hydrophobic interactions in comparison with the control. These results suggest that doconexent, which has not previously been reported to have anti-tuberculosis activity, has potential as an InhA inhibitor. This study demonstrates the potential of C. crepidioides as a source of anti-tuberculosis agents, supported by the presence of its bioactive compound, which displays favorable binding scores, stable ligand-receptor interactions, and acceptable pharmacokinetic profiles. However, its effectiveness and mechanism require further validation in cell culture and animal model studies.]]>
