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

10.1371/journal.pntd.0000356

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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
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Institution:	National University of Singapore

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spelling	sg-nus-scholar.10635-1616752023-11-01T07:28:54Z Discovery of a non-peptidic inhibitor of West Nile virus NS3 protease by high-throughput docking 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. DUKE-NUS MEDICAL SCHOOL [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 West Nile flavivirus Antiviral Agents Models, Molecular Protein Binding Serine Proteases Serine Proteinase Inhibitors Thiourea Viral Nonstructural Proteins West Nile virus 10.1371/journal.pntd.0000356 PLoS Neglected Tropical Diseases 3 1 e356 2019-11-06T09:36:00Z 2019-11-06T09:36:00Z 2009 Article 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. (2009). Discovery of a non-peptidic inhibitor of West Nile virus NS3 protease by high-throughput docking. PLoS Neglected Tropical Diseases 3 (1) : e356. ScholarBank@NUS Repository. https://doi.org/10.1371/journal.pntd.0000356 19352727 https://scholarbank.nus.edu.sg/handle/10635/161675 Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ Unpaywall 20191101
institution	National University of Singapore
building	NUS Library
continent	Asia
country	Singapore Singapore
content_provider	NUS Library
collection	ScholarBank@NUS
topic	[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 West Nile flavivirus Antiviral Agents Models, Molecular Protein Binding Serine Proteases Serine Proteinase Inhibitors Thiourea Viral Nonstructural Proteins West Nile virus
spellingShingle	[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 West Nile flavivirus Antiviral Agents Models, Molecular Protein Binding Serine Proteases Serine Proteinase Inhibitors Thiourea Viral Nonstructural Proteins West Nile virus 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. Discovery of a non-peptidic inhibitor of West Nile virus NS3 protease by high-throughput docking
description	10.1371/journal.pntd.0000356
author2	DUKE-NUS MEDICAL SCHOOL
author_facet	DUKE-NUS MEDICAL SCHOOL 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.
format	Article
author	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.
author_sort	Ekonomiuk D.
title	Discovery of a non-peptidic inhibitor of West Nile virus NS3 protease by high-throughput docking
title_short	Discovery of a non-peptidic inhibitor of West Nile virus NS3 protease by high-throughput docking
title_full	Discovery of a non-peptidic inhibitor of West Nile virus NS3 protease by high-throughput docking
title_fullStr	Discovery of a non-peptidic inhibitor of West Nile virus NS3 protease by high-throughput docking
title_full_unstemmed	Discovery of a non-peptidic inhibitor of West Nile virus NS3 protease by high-throughput docking
title_sort	discovery of a non-peptidic inhibitor of west nile virus ns3 protease by high-throughput docking
publishDate	2019
url	https://scholarbank.nus.edu.sg/handle/10635/161675
_version_	1781791818639212544

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

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