doi: 10.1016/j.ejmech.2014.06.025.
Epub 2014 Jun 18.
Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis
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- PMID: 24985033
- DOI: 10.1016/j.ejmech.2014.06.025
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Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis
Eur J Med Chem.
.
Abstract
In the present work, we applied docking and molecular dynamics techniques to study 11 compounds inside the enzymes dihydrofolate reductase (DHFR) from the biological warfare agent Bacillus anthracis (BaDHFR) and Homo sapiens sapiens (HssDHFR). Six of these compounds were selected for a study with the mutant BaF96IDHFR. Our results corroborated with experimental data and allowed the proposition of a new molecule with potential activity and better selectivity for BaDHFR.
Keywords: Bacillus anthracis; Biological warfare; Docking; Inhibitors; Molecular dynamics.
Copyright © 2014 Elsevier Masson SAS. All rights reserved.
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