Docking and qm/mm studies of ns2b-ns3pro inhibitors: a molecular target against the dengue virus.

Página do item simplificado
dc.creatorIsabella Piassi Dias Godói
dc.creatorWilliam Gustavo Lima
dc.creatorMoacyr Comar Junior
dc.creatorRicardo José Alves
dc.creatorJaqueline Maria Siqueira Ferreira
dc.creatorDe-Xin Kong
dc.creatorAlex Gutterres Taranto
dc.date.accessioned2023-10-17T18:16:50Z
dc.date.accessioned2025-09-08T23:26:20Z
dc.date.available2023-10-17T18:16:50Z
dc.date.issued2017-05
dc.format.mimetypepdf
dc.identifier.doi10.21577/0103-5053.20160242
dc.identifier.issn0103-5053
dc.identifier.urihttps://hdl.handle.net/1843/59549
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofJournal of the Brazilian Chemical Society
dc.rightsAcesso Aberto
dc.subjectDengue
dc.subjectInibidores enzimáticos
dc.subjectModelagem molecular
dc.subject.otherDengue
dc.subject.otherInhibitors
dc.subject.otherNS2B-NS3pro
dc.subject.otherMolecular modeling
dc.titleDocking and qm/mm studies of ns2b-ns3pro inhibitors: a molecular target against the dengue virus.
dc.typeArtigo de periódico
local.citation.epage906
local.citation.issue5
local.citation.spage895
local.citation.volume28
local.description.resumoDengue virus (DENV) has been characterized as having great clinical importance in the world, as there is no specific treatment against this virus. The NS2B-NS3pro complex is essential for the replication and maturation of DENV and is a potential pharmacological target. The present study aims to evaluate and understand the interactions and affinities (via molecular docking/AutoDock Vina) of 16 peptidomimetic derivatives applied to a NS2B-NS3pro DENV-2 complex constructed by homology modeling (via SWISS-MODEL). Two compounds were selected as potential inhibitors of this protein complex. In addition, these compounds possess important interactions involving Ser135, Gly169 and Tyr161, which have been described previously to be fundamental to the recognition of inhibitors directed to this receptor. Thus, the involvement of these residues is significant pharmacologically because they may contribute to the inhibitory action of this molecular target against DENV.
local.publisher.countryBrasil
local.publisher.departmentFAR - DEPARTAMENTO DE PRODUTOS FARMACÊUTICOS
local.publisher.initialsUFMG
local.url.externahttps://www.scielo.br/j/jbchs/a/8BWLrKcWbBmNqXbnNf7B9kR/abstract/?lang=en#

Arquivos

Pacote original

Agora exibindo 1 - 1 de 1
Imagem de Miniatura
Nome:
Docking and QMMM Studies of NS2B-NS3pro Inhibitors a Molecular Target against the Dengue Virus.pdf
Tamanho:
4.02 MB
Formato:
Adobe Portable Document Format
Baixar

Licença do pacote

Agora exibindo 1 - 1 de 1
Imagem de Miniatura
Nome:
License.txt
Tamanho:
1.99 KB
Formato:
Plain Text
Descrição:
Baixar

Coleções

Artigo de Periódico

Logo UFMG