Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis

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Título:	Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis
Palavras-chave:	Bacillus anthracis Molecular dynamics Biological warfare Dihydrofolate reductase - Inhibitors Dinâmica molecular Guerra biológica Dihidrofolato redutase - Inibidores
Data do documento:	16-Fev-2015
Editor:	Elsevier
Citação:	GIACOPPO, J. O. S. et al. Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis. European Journal of Medicinal Chemistry, Paris, v. 91, p. 63-71, 16 Feb. 2015.
Resumo:	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.
URI:	https://www.sciencedirect.com/science/article/pii/S0223523414005443?via%3Dihub#! http://repositorio.ufla.br/jspui/handle/1/28500
Aparece nas coleções:	DQI - Artigos publicados em periódicos

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