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Type: Artigo de Periódico
Title: Docking and qm/mm studies of ns2b-ns3pro inhibitors: a molecular target against the dengue virus.
Authors: Isabella Piassi Dias Godói
William Gustavo Lima
Moacyr Comar Junior
Ricardo José Alves
Jaqueline Maria Siqueira Ferreira
De-Xin Kong
Alex Gutterres Taranto
Abstract: Dengue 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.
Subject: Dengue
Inibidores enzimáticos
Modelagem molecular
language: eng Brasil
Publisher: Universidade Federal de Minas Gerais
Publisher Initials: UFMG
metadata.dc.publisher.department: FAR - DEPARTAMENTO DE PRODUTOS FARMACÊUTICOS
Rights: Acesso Aberto
metadata.dc.identifier.doi: 10.21577/0103-5053.20160242
Issue Date: May-2017
metadata.dc.relation.ispartof: Journal of the Brazilian Chemical Society
Appears in Collections:Artigo de Periódico

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