Please use this identifier to cite or link to this item: https://doi.org/10.1002/cmdc.201300114
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dc.titleSynthesis and invitro Evaluation of West Nile Virus Protease Inhibitors Based on the 2-{6-[2-(5-Phenyl-4H-{1,2,4]triazol-3-ylsulfanyl)acetylamino]benzothiazol-2-ylsulfanyl}acetamide Scaffold
dc.contributor.authorSamanta, S.
dc.contributor.authorLim, T.L.
dc.contributor.authorLam, Y.
dc.date.accessioned2014-10-16T08:43:28Z
dc.date.available2014-10-16T08:43:28Z
dc.date.issued2013-06
dc.identifier.citationSamanta, S., Lim, T.L., Lam, Y. (2013-06). Synthesis and invitro Evaluation of West Nile Virus Protease Inhibitors Based on the 2-{6-[2-(5-Phenyl-4H-{1,2,4]triazol-3-ylsulfanyl)acetylamino]benzothiazol-2-ylsulfanyl}acetamide Scaffold. ChemMedChem 8 (6) : 994-1001. ScholarBank@NUS Repository. https://doi.org/10.1002/cmdc.201300114
dc.identifier.issn18607179
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/95070
dc.description.abstractIn recent years, clinical symptoms resulting from West Nile virus (WNV) infection have worsened in severity, with an increased frequency in neuroinvasive diseases among the elderly. As there are presently no successful therapies against WNV for use in humans, continual efforts to develop new chemotherapeutics against this virus are highly desired. The viral NS2B-NS3 protease is a promising target for viral inhibition due to its importance in viral replication and its unique substrate preference. In this study, a WNV NS2B-NS3 protease inhibitor with a 2-{6-[2-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)acetylamino]benzothiazol-2-ylsulfanyl}acetamide scaffold was identified during screening. Optimization of this initial hit by synthesis and screening of a focused compound library with this scaffold led to the identification of a novel uncompetitive inhibitor (1a24, IC50=3.4±0.2μM) of the WNV NS2B-NS3 protease. Molecular docking of 1a24 into the WNV protease showed that the compound interferes with productive interactions of the NS2B cofactor with the NS3 protease and is an allosteric inhibitor of the WNV NS3 protease. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1002/cmdc.201300114
dc.sourceScopus
dc.subjectAntiviral agents
dc.subjectDocking studies
dc.subjectInhibitors
dc.subjectProteases
dc.subjectWest Nile virus
dc.typeArticle
dc.contributor.departmentCHEMISTRY
dc.description.doi10.1002/cmdc.201300114
dc.description.sourcetitleChemMedChem
dc.description.volume8
dc.description.issue6
dc.description.page994-1001
dc.description.codenCHEMG
dc.identifier.isiut000319416800016
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