Discovery of Potential Inhibitors of Mycobacterium tuberculosis EthR Using Structure and Ligand Based in silico Approaches

Abstract: Aim and Background: Mycobacterium tuberculosis (TB) remains the leading cause of human death posing one most serious threats to public health around world. New strategies need be developed combat growing danger by multidrug resistance. The present study aims screen three different compounds inhibiting binding pocket Regulatory Repressor Protein EthR tuberculosis. In this we performed pharmacophore modeling based virtual screening identify potential inhibitors against Based on energy hydrogen bond interactions were selected as inhibitors. Materials Methods: Structure protein (PDB ID: 5NZ0) was retrieved from pdb databank. Further, ligands ZINC database (ZINC223412753, ZINC030691754, ZINC170602403). Next, Computational screening, Docking studies Molecular dynamic simulations validate stability complexes. Results: molecular docking showed that all interact with Mycobacteriam. dynamics simulation ligand ZINC223412753 form comparatively more stable complex EthR. Results could a inhibitor Conclusion: These can serve starting point in rational design selective potent Keywords: tuberculosis, Pharmacophore, Docking, Virtual Screening, Dynamic Simulations, Inhibitors.