Screening Analogs of β-OG Pocket Binder as Fusion Inhibitor of Dengue Virus 2

Usman S.F. Tambunan; Hilyatuz Zahroh; Arli A. Parikesit; Syarifuddin Idrus; Djati Kerami

doi:10.33393/dti.2015.1409

Authors

Usman S.F. Tambunan Bioinformatics Research Group, Faculty of Mathematics and Science, Department of Chemistry, University of Indonesia, Jawa Barat, Indonesia.
Hilyatuz Zahroh Genetic Research Center, University of YARSI, Jakarta, Indonesia.
Arli A. Parikesit Bioinformatics Research Group, Faculty of Mathematics and Science, Department of Chemistry, University of Indonesia, Jawa Barat, Indonesia.
Syarifuddin Idrus Industrial Standardization Laboratory, Ministry of Industrial Affair, Ambon, Indonesia.
Djati Kerami Mathematics Computation Research Group, Faculty of Mathematics and Science, Department of Mathematics, University of Indonesia, Jawa Barat, Indonesia.

DOI:

https://doi.org/10.33393/dti.2015.1409

Keywords:

dengue, β-OG pocket, envelope protein, fusion inhibitor, molecular dynamics

Abstract

Dengue is an infectious disease caused by dengue virus (DENV) and transmitted between human hosts by mosquitoes. Recently, Indonesia was listed as a country with the highest cases of dengue by the Association of Southeast Asian Nations. The current treatment for dengue disease is supportive therapy; there is no antiviral drug available in the market against dengue. Therefore, a research on antiviral drug against dengue is very important, especially to prevent outbreak explosion. In this research, the development of dengue antiviral is performed through the inhibition of n-octyl-β-d-glucoside (β-OG) binding pocket on envelope protein of DENV by using analogs of β-OG pocket binder. There are 828 compounds used in this study, and all of them were screened based on the analysis of molecular docking, pharmacological character prediction of the compounds, and molecular dynamics simulation. The result of these analyses revealed that the compound that can be used as an antiviral candidate against DENV is 5-(3,4-dichlorophenyl)-N-[2-(p-tolyl) benzotriazol-5-yl]furan-2-carboxamide.