Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorGuimarães, Ana P.-
Autor(es): dc.creatorOliveira, Aline A.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorFrança, Tanos C. C.-
Data de aceite: dc.date.accessioned2026-02-09T12:02:30Z-
Data de disponibilização: dc.date.available2026-02-09T12:02:30Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2011-11-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28472-
Fonte completa do material: dc.identifierhttps://link.springer.com/article/10.1007%2Fs00894-011-0968-9-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1153035-
Descrição: dc.descriptionAs the enzyme nucleoside hydrolase (NH) is widely found in nature but has not yet been detected in mammals, it is considered an ideal target in the development of chemotherapy against parasitic diseases and bacterial infections like anthrax. Considering the risk that this biological warfare agent represents nowadays, the search for new drugs and new molecular targets in the development of chemotherapy against anthrax is imperative. On this basis, we performed docking studies of six known NH inhibitors at the active site of NH from Bacillus anthracis (BaNH). Subsequently, molecular dynamics (MD) simulations of these compounds inside BaNH were carried out in order to complement the docking studies and select the most promising compounds as leads for the design of potential BaNH inhibitors. Most of the docking and MD results obtained agreed well with each other and showed good correlation with experimental data.-
Idioma: dc.languageen-
Publicador: dc.publisherSpringer-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Molecular Modeling-
Palavras-chave: dc.subjectAnthrax-
Palavras-chave: dc.subjectBacillus anthracis-
Palavras-chave: dc.subjectNucleoside hydrolase-
Palavras-chave: dc.subjectMolecular dynamics-
Palavras-chave: dc.subjectNucleosídeo hidrolase-
Palavras-chave: dc.subjectDinâmica molecular-
Título: dc.titleAnalysis of Bacillus anthracis nucleoside hydrolase 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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