Molecular Docking of Quinolone against INHA to Treat Tuberculosis

Background: Tuberculosis (TB) is one of the most infectious diseases in the present scenario that is caused when Mycobacterium tuberculosis is found in the body. As tuberculosis is a communicable disease or transferrable disease, it is easily transmitted to another person who remains in contact with the infected person through the inhalation process of air droplets carrying that particular bacteria. The in silico study was carried out to inhibit the activity of INHA by drug molecule with the help of molecular docking to treat tuberculosis. Methods: All studies were based on molecular docking. Docking was carried out between all the ligands and target protein INHA (PDB ID: 5VRL) with the help of docking software. We selected some natural compounds as ligand like Thiophenes, Sulfonamides, Chalcone, Nitroimidazole, Benzimidazole, Lidamycin and Quinolone and INHA (PDB ID: 5VRL) as a target protein. After the protein preparation by Biovia Discovery Studio Visualizer we imported all the ligand in PyRx software for virtual screening. According to the PyRx result and Lipinski's Rule of Five, Quinolone was the best compound against INHA with its minimum binding energy. Results: The Biovia Discovery Studio Client 2020 and AutoDockVina software were used for the molecular docking between Quinolone and receptor protein INHA (PDB ID: 5VRL). The result showed 9 poses with different binding affinity, Root means square deviation Lower Bound (RMSD LB) and Root mean square deviation Upper Bound (RMSD UB). The same molecules were further docked through Biovia Discovery Studio Client 2020 and the interaction was visualized under PyMol. Conclusion: According to the in silicostudy, Quinolone was the only compound which can inhibit the activity of INHA (PDB ID: 5VRL). So in the further studies, Quinolone can be a promising drug for the treatment of tuberculosis after its in vitro and in vivo studies.