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dc.creatorSouza, Felipe Rodrigues de-
dc.creatorGuimarães, Ana Paula-
dc.creatorCuya, Teobaldo-
dc.creatorFreitas, Matheus Puggina de-
dc.creatorGonçalves, Arlan da Silva-
dc.creatorForgione, Pat-
dc.creatorFrança, Tanos Celmar Costa-
dc.date.accessioned2019-02-15T12:02:54Z-
dc.date.available2019-02-15T12:02:54Z-
dc.date.issued2017-
dc.identifier.citationSOUZA, F. R. de et al. Analysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics, New York, v. 35, n. 13, p. 2975-2986, 2017.pt_BR
dc.identifier.urihttps://www.tandfonline.com/doi/abs/10.1080/07391102.2016.1239550pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/32805-
dc.description.abstractCoxiella burnetii is a gram-negative bacterium able to infect several eukaryotic cells, mainly monocytes and macrophages. It is found widely in nature with ticks, birds, and mammals as major hosts. C. burnetii is also the biological warfare agent that causes Q fever, a disease that has no vaccine or proven chemotherapy available. Considering the current geopolitical context, this fact reinforces the need for discovering new treatments and molecular targets for drug design against C. burnetii. Among the main molecular targets against bacterial diseases reported, the enzyme dihydrofolate reductase (DHFR) has been investigated for several infectious diseases. In the present work, we applied molecular modeling techniques to evaluate the interactions of known DHFR inhibitors in the active sites of human and C. burnetii DHFR (HssDHFR and CbDHFR) in order to investigate their potential as selective inhibitors of CbDHFR. Results showed that most of the ligands studied compete for the binding site of the substrate more effectively than the reference drug trimethoprim. Also the most promising compounds were proposed as leads for the drug design of potential CbDHFR inhibitors.pt_BR
dc.languageen_USpt_BR
dc.publisherTaylor & Francispt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Biomolecular Structure and Dynamicspt_BR
dc.subjectQ feverpt_BR
dc.subjectCoxiella burnetiipt_BR
dc.subjectDihydrofolate reductasept_BR
dc.subjectMolecular dynamicspt_BR
dc.subjectFebre Qpt_BR
dc.subjectDiidrofolato redutasept_BR
dc.subjectDinâmica molecularpt_BR
dc.titleAnalysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulationpt_BR
dc.typeArtigopt_BR
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