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Molecular Dynamics Calculations of the Interaction Energy of Imidazole Glycerol Phosphate Dehydratase from Mycobacterium tuberculosis with Triazole Derivatives

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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.

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Funding

The study was supported by the Russian Foundation for Basic Research (project no. 18-34-00876; calculations of the free energy changes upon the binding of inhibitors) and the Ministry of Science and Higher Education of the Russian Federation within the framework of the State assignment of the Federal Scientific Research Centre “Crystallography and Photonics” of the Russian Academy of Sciences (analysis of molecular simulation data).

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Correspondence to Yu. K. Agapova.

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Translated by T. Safonova

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Agapova, Y.K., Komolov, A.S. & Timofeev, V.I. Molecular Dynamics Calculations of the Interaction Energy of Imidazole Glycerol Phosphate Dehydratase from Mycobacterium tuberculosis with Triazole Derivatives. Crystallogr. Rep. 65, 755–756 (2020). https://doi.org/10.1134/S1063774520050028

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  • DOI: https://doi.org/10.1134/S1063774520050028

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