Discovery of a non-peptidic inhibitor of West Nile virus NS3 protease by high-throughput docking

• Main Authors: Ekonomiuk D., Su X.-C., Ozawa K., Bodenreider C., Lim S.P., Yin Z., Keller T.H., Beer D., Patel V., Otting G., Caflisch A., Huang D.
• Other Authors: DUKE-NUS MEDICAL SCHOOL
• Format: Article
• Published: 2019
• Subjects: [4 (carbamimidoylsulfanylmethyl) 2,5 dimethylphenyl]methylsulfanylmethanimidamide; amide; hydrogen; nonstructural protein 3; proteinase; proteinase inhibitor; tryptophan; unclassified drug; (4 (carbamimidoylsulfanylmethyl) 2,5 dimethylphenyl)methylsulfanylmethanimidamide; (4-(carbamimidoylsulfanylmethyl)-2,5-dimethylphenyl)methylsulfanylmethanimidamide; antivirus agent; drug derivative; serine proteinase; serine proteinase inhibitor; thiourea; virus protein; article; binding affinity; binding site; controlled study; drug identification; drug research; enzyme active site; enzyme activity; enzyme assay; fluorescence analysis; high throughput screening; molecular docking; molecular weight; nonhuman; nuclear magnetic resonance spectroscopy; virus infection; West Nile flavivirus; chemical structure; chemistry; drug antagonism; drug effect; enzymology; isolation and purification; metabolism; protein binding; Antiviral Agents; Models, Molecular; Protein Binding; Serine Proteases; Serine Proteinase Inhibitors; Thiourea; Viral Nonstructural Proteins; West Nile virus
• Online Access: https://scholarbank.nus.edu.sg/handle/10635/161675
• Institution: National University of Singapore

10.1371/journal.pntd.0000356