Analysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSouza, Felipe Rodrigues de-
Autor(es): dc.creatorGuimarães, Ana Paula-
Autor(es): dc.creatorCuya, Teobaldo-
Autor(es): dc.creatorFreitas, Matheus Puggina de-
Autor(es): dc.creatorGonçalves, Arlan da Silva-
Autor(es): dc.creatorForgione, Pat-
Autor(es): dc.creatorFrança, Tanos Celmar Costa-
Data de aceite: dc.date.accessioned2026-02-09T11:45:59Z-
Data de disponibilização: dc.date.available2026-02-09T11:45:59Z-
Data de envio: dc.date.issued2019-02-15-
Data de envio: dc.date.issued2019-02-15-
Data de envio: dc.date.issued2017-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/32805-
Fonte completa do material: dc.identifierhttps://www.tandfonline.com/doi/abs/10.1080/07391102.2016.1239550-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1146983-
Descrição: dc.descriptionCoxiella 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.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor & Francis-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Biomolecular Structure and Dynamics-
Palavras-chave: dc.subjectQ fever-
Palavras-chave: dc.subjectCoxiella burnetii-
Palavras-chave: dc.subjectDihydrofolate reductase-
Palavras-chave: dc.subjectMolecular dynamics-
Palavras-chave: dc.subjectFebre Q-
Palavras-chave: dc.subjectDiidrofolato redutase-
Palavras-chave: dc.subjectDinâmica molecular-
Título: dc.titleAnalysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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