Discovery of potential inhibitors of mycobacterium tuberculosis ethr using structure and ligand basedin silico approaches
By: Aloufi, Bandar Hamad
.
Contributor(s): Alshammari, Ahmed Mohajja.
Publisher: Bangalore Association of Pharmaceutical Teachers of India (APTI) 2022Edition: Vol.56(4), Oct-Dec.Description: 1115-1122p.Subject(s): PHARMACEUTICSOnline resources: Click here
In:
Indian journal of pharmaceutical education and researchSummary: Aim and Background:
Mycobacterium tuberculosis (TB) remains the leading cause of
human death posing one of the most serious threats to public health around the world.
New strategies need to be developed to combat the growing danger by multidrug
resistance. The present study aims to screen three different compounds inhibiting the
binding pocket of Regulatory Repressor Protein EthR of
Mycobacterium tuberculosis. In
this study we performed pharmacophore modeling based virtual screening to identify the
potential inhibitors against EthR of
Mycobacterium tuberculosis. Based on the binding
energy and hydrogen bond interactions three compounds were selected as potential
inhibitors. Materials and Methods: Structure of EthR protein (PDB ID: 5NZ0) was retrieved
from pdb databank. Further, we retrieved ligands from ZINC database (ZINC223412753,
ZINC030691754, ZINC170602403). Next, Computational screening, Docking studies
and Molecular dynamic simulations were performed to validate the stability of the
complexes. Results: The molecular docking showed that all ligands interact with EthR
protein of Mycobacteriam. Further, molecular dynamics simulation showed that ligand
ZINC223412753 form comparatively more stable complex with EthR. Results showed
that all the three ligands could be a potential inhibitor of EthR. Conclusion: These
compounds can serve as a starting point in rational design of selective potent inhibitors
against
Mycobacterium tuberculosis.
| Item type | Current location | Call number | Status | Date due | Barcode | Item holds |
|---|---|---|---|---|---|---|
Articles Abstract Database
|
School of Pharmacy Archieval Section | Not for loan | 2023-0109 |
Aim and Background:
Mycobacterium tuberculosis (TB) remains the leading cause of
human death posing one of the most serious threats to public health around the world.
New strategies need to be developed to combat the growing danger by multidrug
resistance. The present study aims to screen three different compounds inhibiting the
binding pocket of Regulatory Repressor Protein EthR of
Mycobacterium tuberculosis. In
this study we performed pharmacophore modeling based virtual screening to identify the
potential inhibitors against EthR of
Mycobacterium tuberculosis. Based on the binding
energy and hydrogen bond interactions three compounds were selected as potential
inhibitors. Materials and Methods: Structure of EthR protein (PDB ID: 5NZ0) was retrieved
from pdb databank. Further, we retrieved ligands from ZINC database (ZINC223412753,
ZINC030691754, ZINC170602403). Next, Computational screening, Docking studies
and Molecular dynamic simulations were performed to validate the stability of the
complexes. Results: The molecular docking showed that all ligands interact with EthR
protein of Mycobacteriam. Further, molecular dynamics simulation showed that ligand
ZINC223412753 form comparatively more stable complex with EthR. Results showed
that all the three ligands could be a potential inhibitor of EthR. Conclusion: These
compounds can serve as a starting point in rational design of selective potent inhibitors
against
Mycobacterium tuberculosis.
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