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System for Efficacy and Cytotoxicity Screening of Inhibitors Targeting Intracellular Mycobacterium tuberculosis
Published on: April 5, 2017
MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules
Benjamin Merget1, David Zilian, Tobias Müller
1Institute of Pharmacy and Food Chemistry, University of Würzburg, D-97074 Würzburg, Germany.
Bioinformatics (Oxford, England)
|October 30, 2012
Summary
Tuberculosis (TB) drug discovery is hindered by the unique cell wall of Mycobacterium tuberculosis (MTB). A new tool, MycPermCheck, predicts compound permeability, aiding the search for novel antimycobacterial drugs.
Area of Science:
- Medicinal Chemistry
- Drug Discovery
- Computational Biology
Background:
- Tuberculosis (TB) remains a global health crisis, exacerbated by multidrug-resistant (MDR-TB) and extensively drug-resistant (XDR-TB) strains.
- The development of new anti-TB drugs is challenging due to the impermeable nature of the Mycobacterium tuberculosis (MTB) cell wall.
- Existing drug discovery efforts require improved methods to identify compounds capable of penetrating the mycobacterial cell.
Purpose of the Study:
- To develop a computational tool for predicting the permeability of small organic compounds against Mycobacterium tuberculosis (MTB).
- To identify physico-chemical properties associated with antimycobacterial compound permeability.
- To facilitate the identification of novel drug candidates for tuberculosis treatment.
Main Methods:
- A database of 3815 known antimycobacterial compounds was analyzed.
- Data mining techniques were employed to identify similarities among permeable compounds.
- A regression model was built to predict permeability probability, implemented as the MycPermCheck online tool.
Main Results:
- Physico-chemical similarities of permeable antimycobacterial compounds were identified.
- A predictive model, MycPermCheck, was developed to estimate compound permeability.
- The tool was validated for its performance in virtual screening.
Conclusions:
- MycPermCheck offers a novel, knowledge-driven approach to predict antimycobacterial compound permeability.
- The tool serves as a valuable resource for drug discovery, aiding in the selection of potential inhibitors against MTB.
- MycPermCheck is expected to enhance the efficiency of virtual screening in the search for new anti-TB drugs.
