Molecular docking approach of potent natural inhibitors against 3D4Z, 4TRO and 5ACS receptors for anti-tubercular activity

Abstract

Phthisis is an airborne infectious disease that may sound pompous any part of the human body, especially occurs in the pulmonary region. The purpose and goal of the current study are to carry out Receptor-Ligand docking analysis on 5 active phytoconstituents from three various medicinal plants, namely Swertia chirata (swertiamarine, mangiferin), Ocimum sanctum (Eugenol, Linalool) and Andrographis paniculata (Andrographolide) on protein or receptor for anti-tuberculosis action. GOLGI MANNOSIDASE II complex with glucoimidazole (PDB 3D4Z), Enoyl-ACP reductase of Mycobacterium tuberculosis InhA (PDB 4TRO) and Y233A- Investigation of the impact from residues W228 and Y233 in the metallo-beta-lactamase GIM-1 (PDB 5ACS) are 3 targets, acquired from PDB (Protein data bank) in .pdb. Mol structure, preferred for docking studies. From PubChem chemical database the active constituents of selected three medicinal plants were retrieved in. Mol structure. Utilising Molegro Virtual Docker (MVD) receptor-ligand docking analysis was executed. MolDock score, Rerank score and hydrogen bonding interactions are the parameters used for docking studies. It was established that the active constituents such as linalool, eugenol, and andrographolide demonstrated efficient preventing activity as compared to that of the standard drugs Isoniazid, Ethambutol and Pyrazinamide. Based upon these docking studies the above active compounds may be utilised in future as antituberculosis agents.