ArticlePLoS neglected tropical diseases2009
Discovery of a non-peptidic inhibitor of west nile virus NS3 protease by high-throughput docking.
Article in PLoS neglected tropical diseases, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed, 128 citations in OpenAlex.
- Identification of novel thiazole derivatives as flaviviral protease inhibitors effective against Dengue (DENV2) and Japanese encephalitis viruses.Antimicrobial agents and chemotherapy · 2025Article
- Article
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- Targeting the protease of West Nile virus.RSC medicinal chemistry · 2021Review
- Mechanisms of Action for Small Molecules Revealed by Structural Biology in Drug Discovery.International journal of molecular sciences · 2020Review
- Catching a Moving Target: Comparative Modeling of Flaviviral NS2B-NS3 Reveals Small Molecule Zika Protease Inhibitors.ACS medicinal chemistry letters · 2020Article
- Insights into Structures and Dynamics of Flavivirus Proteases from NMR Studies.International journal of molecular sciences · 2020Review
- Solution NMR Spectroscopy in Target-Based Drug Discovery.Molecules (Basel, Switzerland) · 2017Review
- An Overview of Current Approaches Toward the Treatment and Prevention of West Nile Virus Infection.Methods in molecular biology (Clifton, N.J.) · 2016Article
- Computational methods in drug discovery.Pharmacological reviews · 2014Review
- West Nile virus drug discovery.Viruses · 2013Review
- The flavivirus protease as a target for drug discovery.Virologica Sinica · 2013Review
- New binding site conformations of the dengue virus NS3 protease accessed by molecular dynamics simulation.PloS one · 2013Article
- Engineering [Ln(DPA)3] 3- binding sites in proteins: a widely applicable method for tagging proteins with lanthanide ions.Journal of biomolecular NMR · 2011Article
- Structure-guided fragment-based in silico drug design of dengue protease inhibitors.Journal of computer-aided molecular design · 2011Article
- Virtual ligand screening of the National Cancer Institute (NCI) compound library leads to the allosteric inhibitory scaffolds of the West Nile Virus NS3 proteinase.Assay and drug development technologies · 2011Article
- Design, synthesis, and in vitro evaluation of potential West Nile virus protease inhibitors based on the 1-oxo-1,2,3,4-tetrahydroisoquinoline and 1-oxo-1,2-dihydroisoquinoline scaffolds.Journal of combinatorial chemistry · 2010Article
- Structural and functional parameters of the flaviviral protease: a promising antiviral drug target.Future virology · 2010Article
- Isolation and characterization of selective and potent human Fab inhibitors directed to the active-site region of the two-component NS2B-NS3 proteinase of West Nile virus.The Biochemical journal · 2010Article
- Design, structure-based focusing and in silico screening of combinatorial library of peptidomimetic inhibitors of Dengue virus NS2B-NS3 protease.Journal of computer-aided molecular design · 2010Article
Corrections and comments
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Authors and funding
12 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundThe non-structural 3 protease (NS3pro) is an essential flaviviral enzyme and therefore one of the most promising targets for drug development against West Nile virus (WNV) and dengue infections. METHODOLOGY: In this work, a small-molecule inhibitor of the WNV NS3pro has been identified by automatic fragment-based docking of about 12000 compounds and testing by nuclear magnetic resonance (NMR) spectroscopy of only 22 molecules. Specific binding of the inhibitor into the active site of NS3pro and its binding mode are confirmed by 15N-HSQC NMR spectra. The inhibitory activity is further validated by an enzymatic assay and a tryptophan fluorescence quenching assay.
conclusionThe inhibitor [4-(carbamimidoylsulfanylmethyl)-2,5-dimethylphenyl]-methylsulfanylmethanimidamide has a good ratio of binding affinity versus molecular weight (ligand efficiency of 0.33 kcal/mol per non-hydrogen atom), and thus has good potential as lead compound for further development to combat West Nile virus infections.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.