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- Title
Molecular Dynamics Calculations of the Interaction Energy of Imidazole Glycerol Phosphate Dehydratase from Mycobacterium tuberculosis with Triazole Derivatives.
- Authors
Agapova, Yu. K.; Komolov, A. S.; Timofeev, V. I.
- Abstract
Free energy changes upon the binding of three triazole derivatives in the active site of imidazole glycerol phosphate dehydratase from Arabidopsis thaliana and Mycobacterium tuberculosis were calculated by computer simulation. These data were correlated with the previously evaluated inhibition constants for the binding of these inhibitors with the enzyme from Arabidopsis thaliana. The free energy changes for both enzymes calculated by the MM-PBSA method correlate with the inhibition constants of the plant enzyme determined by experimental methods.
- Subjects
MYCOBACTERIUM tuberculosis; TRIAZOLE derivatives; MOLECULAR dynamics; PLANT enzymes; ARABIDOPSIS thaliana; IMIDAZOLES
- Publication
Crystallography Reports, 2020, Vol 65, Issue 5, p755
- ISSN
1063-7745
- Publication type
Article
- DOI
10.1134/S1063774520050028