Journal
PLOS ONE
Volume 14, Issue 9, Pages -Publisher
PUBLIC LIBRARY SCIENCE
DOI: 10.1371/journal.pone.0223017
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Funding
- Instituto Federal de Educacao, Ciencia e Tecnologia do Norte de Minas Gerais (IFNMG)
- Fundacao de Amparo a Pesquisa Estado de Minas Gerais (FAPEMIG)
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPQ)
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES)
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The West Nile Virus (WNV) NS2B-NS3 protease is an attractive target for the development of therapeutics against this arboviral pathogen. In the present investigation, the screening of a small library of fifty-eight synthetic compounds against the NS2-NB3 protease of WNV is described. The following groups of compounds were evaluated: 3-(2-aryl-2-oxoethyl)isobenzofuran-1(3H)-ones; eugenol derivatives bearing 1,2,3-triazolic functionalities; and indan-1,3-diones with 1,2,3-triazolic functionalities. The most promising of these was a eugenol derivative, namely 4-(3-(4-allyl-2-methoxyphenoxy)-propyl)-1-(2-bromobenzyl)-1H-1,2,3-triazole (35), which inhibited the protease with IC50 of 6.86 mu mol L-1. Enzyme kinetic assays showed that this derivative of eugenol presents competitive inhibition behaviour. Molecular docking calculations predicted a recognition pattern involving the residues His(51) and Ser(135), which are members of the catalytic triad of the WNV NS2B-NS3 protease.
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