Deciphering Isoniazid Drug Resistance Mechanisms on Dimeric <i>Mycobacterium tuberculosis</i> KatG via Post-molecular Dynamics Analyses Including Combined Dynamic Residue Network Metrics
Victor Barozi, Thommas M. Musyoka, Olivier Sheik Amamuddy, Özlem Taştan Bishop
ACS Omega · 2022-04
Abstract
hubs, most of which are located in the C-terminal domain, indicating relevance of the domain in the protease functionality. Overall, our results provide insight toward the mechanisms involved in KatG-INH resistance in addition to identifying key regions in the enzyme functionality, which can be used for future drug design.
MeSH terms
- Mycobacterium tuberculosis
- Heme
- Mutant
- Allosteric regulation
- Chemistry
- Active site
- Drug discovery
- Drug resistance
- Biochemistry
- Computational biology
- Biology