Design of new chemotherapeutics against the deadly anthrax disease. Docking and molecular dynamics studies of inhibitors containing pyrrolidine and riboamidrazone rings on nucleoside hydrolase from Bacillus anthracisaining Pyrrolidine and Riboamidrazone Rings on Nucleoside Hydrolase from Bacillus anthracis

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.accessioned2026-02-09T11:59:07Z-
Data de disponibilização: dc.date.available2026-02-09T11:59:07Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2011-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28462-
Fonte completa do material: dc.identifierhttp://www.tandfonline.com/doi/abs/10.1080/07391102.2011.10508588?journalCode=tbsd20-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1151825-
Descrição: dc.descriptionAnthrax is a disease caused by Bacillus anthracis, a dangerous biological warfare agent already used for both military and terrorist purposes. An important selective target for chemotherapy against this disease is nucleoside hydrolase (NH), an enzyme still not found in mammals. Having this in mind we have performed molecular docking studies, aiming to analyze the three-dimensional positioning of six known inhibitors of Trypanosoma vivax NH (TvNH) in the active site of B. anthracis NH (BaNH). We also analyzed the main interactions of these compounds with the active site residues of BaNH and the relevant factors to biological activity. These results, together with further molecular dynamics (MD) simulations, pointed out to the most promising compounds as lead for the design of potential inhibitors of BaNH. Most of the docking and MD results obtained corroborated to each other. Additionally, the docking results also suggested a good correlation with experimental data.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor & Francis-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Biomolecular Structure and Dynamics-
Palavras-chave: dc.subjectAnthrax-
Palavras-chave: dc.subjectBacillus anthracis-
Palavras-chave: dc.subjectNucleoside hydrolase-
Palavras-chave: dc.subjectMolecular Dynamics-
Palavras-chave: dc.subjectChemotherapeutics-
Palavras-chave: dc.subjectNucleosídeo hidrolase-
Palavras-chave: dc.subjectDinâmica molecular-
Palavras-chave: dc.subjectQuimioterapêutica-
Título: dc.titleDesign of new chemotherapeutics against the deadly anthrax disease. Docking and molecular dynamics studies of inhibitors containing pyrrolidine and riboamidrazone rings on nucleoside hydrolase from Bacillus anthracisaining Pyrrolidine and Riboamidrazone Rings on Nucleoside Hydrolase from Bacillus anthracis-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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