Introduction: Mycobacterium tuberculosis, bacillus tuberculosis, is one of the infectious diseases that
can be fatal. Feeling unwell, losing weight, having a temperature, and having night sweats are some of
the symptoms. Coughing, chest pain, and blood in the cough are signs of lung disease. DOTS therapy,
which contains the medications Isoniazid, Rifampin, Pyrazinamide, and Ethambutol, can be used to
treat it.
Method: Using Open Eye Scientific Software (Cadence Molecular Sciences), very effective therapeutic
compounds were found. Zinc, Molport, PubChem, and ChemSpider databases were used for in-silico
similarity searching. With NITD-916, an oral active InhA inhibitor, having a similar structure, 84 top-
ranked compounds were identified. OMEGA was used to generate conformers. Using the FRED
software, docking was performed on 84 comparable structures to learn more about how they interacted
with the InhA active site.
Results: When target molecules were docked into the putative binding site of the InhA enzyme, one or
more hydrogen bonds were established with the amino acid residues. The top five scoring compounds
were chosen for additional research.
Conclusion:
From the entire study, it was determined that the essential amino acids that interact through hydrogen
bonds are ILE194 and LYS165.
Keywords: Tuberculosis, NITD-916, Open Eye Scientific Software, ChemSpider, Molport, OMEGA, FRED
Publication date: 01/01/2026
https://ijbpas.com/pdf/2026/January/MS_IJBPAS_2026_9671.pdf
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https://doi.org/10.31032/IJBPAS/2026/15.1.9671
