<![CDATA[Globally, the WHO estimated that 400,000 people developed multidrug-resistant or rifampicin-resistant tuberculosis (MDR/RR-TB) in 2023, of whom only 44% were diagnosed and treated. Rifampicin resistance in Mycobacterium tuberculosis is primarily due to mutations in the rpoB gene, which encodes the β subunit of RNA polymerase, in hotspot areas. New drugs need to be developed to overcome these dangerous mutants. One strategy for developing new drugs is to identify potential compounds from active compounds found in plants. Sambiloto extract has been reported to inhibit the growth of multidrug-resistant strains of Mycobacterium tuberculosis; however, the specific compound responsible for this activity remains unknown. This study screened and predicted the affinity of active compounds from the sambiloto plant for the β subunit of RNA polymerase (rpoB) in a rifampicin-resistant M. tuberculosis mutant. We predicted the antimycobacterial affinity of known active compounds from the sambiloto plant using PASS Online. We docked the predicted compounds to S450L mutant RpoB proteins using MOE and visualized them in Biovia Discovery Studio. Antimycobacterial prediction identified 11 out of 46 compounds with mycobacterial inhibition potential, characterized by a probability activity value of 0.5-0.7. As many as 6 out of 11 compounds showed better binding affinity than rifampicin on mutated rpoB S450L. The visualization results for 11 antimycobacterial compounds showed ligand amino acid residues that bind to sambiloto and rifampicin compounds. The findings suggest that two active compounds from the sambiloto plant should be considered candidates for further in vitro or in vivo testing as potential new treatments for drug-resistant tuberculosis.]]>
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