Docking and qm/mm studies of ns2b-ns3pro inhibitors: a molecular target against the dengue virus.
Carregando...
Data
Título da Revista
ISSN da Revista
Título de Volume
Editor
Universidade Federal de Minas Gerais
Descrição
Tipo
Artigo de periódico
Título alternativo
Primeiro orientador
Membros da banca
Resumo
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.
Abstract
Assunto
Dengue, Inibidores enzimáticos, Modelagem molecular
Palavras-chave
Dengue, Inhibitors, NS2B-NS3pro, Molecular modeling
Citação
Departamento
Curso
Endereço externo
https://www.scielo.br/j/jbchs/a/8BWLrKcWbBmNqXbnNf7B9kR/abstract/?lang=en#