IDENTIFICATION OF NOVEL InhA INHIBITORS USING IN-SILICO SCREENING APPROACH
Abstract
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 topranked 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.
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