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

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dc.creatorGiacoppo, Juliana O. S.
dc.creatorMancini, Daiana T.
dc.creatorGuimarães, Ana P.
dc.creatorGonçalves, Arlan S.
dc.creatorCunha, Elaine F. F. da
dc.creatorFrança, Tanos C. C.
dc.creatorRamalho, Teodorico C.
dc.date.accessioned2018-01-26T16:20:39Z
dc.date.available2018-01-26T16:20:39Z
dc.date.issued2015-02-16
dc.description.abstractIn 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.pt_BR
dc.identifier.citationGIACOPPO, 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.pt_BR
dc.identifier.urihttps://repositorio.ufla.br/handle/1/28500
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0223523414005443?via%3Dihub#!pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceEuropean Journal of Medicinal Chemistrypt_BR
dc.subjectBacillus anthracispt_BR
dc.subjectMolecular dynamicspt_BR
dc.subjectBiological warfarept_BR
dc.subjectDihydrofolate reductase - Inhibitorspt_BR
dc.subjectDinâmica molecularpt_BR
dc.subjectGuerra biológicapt_BR
dc.subjectDihidrofolato redutase - Inibidorespt_BR
dc.titleMolecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracispt_BR
dc.typeArtigopt_BR

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