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Updated: Jun 7, 2026
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System for Efficacy and Cytotoxicity Screening of Inhibitors Targeting Intracellular Mycobacterium tuberculosis
Published on: April 5, 2017
A ClpP protein model as tuberculosis target for screening marine compounds
Abhilasha Tiwari1, Smita Gupta, Shipra Srivastava
1Biotechnology and Bioinformatics Division, BIOBRAINZ, 566/29 J, Jai Prakash Nagar, Alambagh, Lucknow 226005, U.P., India.
Bioinformation
|October 27, 2010
Summary
The study identifies five marine compounds as potential inhibitors for Mycobacterium tuberculosis ClpP, a key drug target for antibiotic-resistant bacteria. These compounds, identified through molecular docking, could lead to new treatments by disrupting bacterial cell division.
Area of Science:
- Biochemistry
- Structural Biology
- Drug Discovery
Background:
- ATP-dependent Clp protease (ClpP) is a crucial drug target for antibiotic-resistant bacteria, including Mycobacterium tuberculosis.
- ClpP regulation in M. tuberculosis requires accessory proteins; its inhibition triggers uncontrolled proteolysis, leading to cell death.
Purpose of the Study:
- To identify novel inhibitors of Mycobacterium tuberculosis ClpP using a structure-based drug design approach.
- To screen a marine-derived bioactive compound database for potential ClpP inhibitors.
Main Methods:
- Homology modeling using MODELLER to create a 3D structure of M. tuberculosis ClpP.
- Energy minimization and validation using PROCHECK.
- Virtual screening and molecular docking of marine compounds using AutoDock 3.05.
- Analysis of docked complexes using Python Molecular Viewer.
Main Results:
- A stable 3D model of M. tuberculosis ClpP was generated and submitted to the Protein Model Database (PMDB-ID: PM0075741).
- Molecular docking identified five marine compounds (Ara-A, Dysinosin C, Nagelamide A, Strobilin, Manoalide) with significant binding energies.
- Nagelamide A showed the highest binding affinity (-20.49 kcal/mol).
Conclusions:
- The identified marine compounds demonstrate potential as ClpP inhibitors for M. tuberculosis.
- Further pharmacological studies are necessary to validate these compounds as therapeutic agents.
