Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/28500
metadata.artigo.dc.title: Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis
metadata.artigo.dc.creator: Giacoppo, Juliana O. S.
Mancini, Daiana T.
Guimarães, Ana P.
Gonçalves, Arlan S.
Cunha, Elaine F. F. da
França, Tanos C. C.
Ramalho, Teodorico C.
metadata.artigo.dc.subject: Bacillus anthracis
Molecular dynamics
Biological warfare
Dihydrofolate reductase - Inhibitors
Dinâmica molecular
Guerra biológica
Dihidrofolato redutase - Inibidores
metadata.artigo.dc.publisher: Elsevier
metadata.artigo.dc.date.issued: 16-Feb-2015
metadata.artigo.dc.identifier.citation: 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.
metadata.artigo.dc.description.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.
metadata.artigo.dc.identifier.uri: https://www.sciencedirect.com/science/article/pii/S0223523414005443?via%3Dihub#!
http://repositorio.ufla.br/jspui/handle/1/28500
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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