OpenLink Software

About: The discovery of potent therapeutic compounds against dengue virus is urgently needed. The NS2B-NS3 protease (NS2B-NS3(pro)) of dengue fever virus carries out all enzymatic activities needed for polyprotein processing and is considered to be amenable to antiviral inhibition by analogy. Virtual screening of 300,000 compounds using Autodock 3 on the GVSS platform was conducted to identify novel inhibitors against the NS2B-NS3(pro). Thirty-six compounds were selected for in vitro assay against NS2B-NS3(pro) expressed in Pichia pastoris. Seven novel compounds were identified as inhibitors with IC(50) values of 3.9 ± 0.6–86.7 ± 3.6 μM. Three strong NS2B-NS3(pro) inhibitors were further confirmed as competitive inhibitors with K(i) values of 4.0 ± 0.4, 4.9 ± 0.3, and 3.4 ± 0.1 μM, respectively. Hydrophobic and hydrogen bond interactions between amino acid residues in the NS3(pro) active site with inhibition compounds were also identified.

 Permalink

an Entity references as follows:

Faceted Search & Find service v1.13.91

Alternative Linked Data Documents: Sponger | ODE     Raw Data in: CXML | CSV | RDF ( N-Triples N3/Turtle JSON XML ) | OData ( Atom JSON ) | Microdata ( JSON HTML) | JSON-LD    About   
This material is Open Knowledge   W3C Semantic Web Technology [RDF Data] This material is Open Knowledge Creative Commons License Valid XHTML + RDFa
This work is licensed under a Creative Commons Attribution-Share Alike 3.0 Unported License.
OpenLink Virtuoso version 07.20.3229 as of Jul 10 2020, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (94 GB total memory)
Copyright © 2009-2025 OpenLink Software