Discovery of novel DUSP4 inhibitors through the virtual screening with docking simulations

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dc.contributor.authorH Park-
dc.contributor.authorT J Jeon-
dc.contributor.authorP N Chien-
dc.contributor.authorS Y Park-
dc.contributor.authorS M Oh-
dc.contributor.authorSeung Jun Kim-
dc.contributor.authorS E Ryu-
dc.date.accessioned2017-04-19T10:00:43Z-
dc.date.available2017-04-19T10:00:43Z-
dc.date.issued2014-
dc.identifier.issn0253-2964-
dc.identifier.uri10.5012/bkcs.2014.35.9.2655ko
dc.identifier.urihttps://oak.kribb.re.kr/handle/201005/12384-
dc.description.abstractDual specificity protein phosphatase 4 (DUSP4) has been considered a promising target for the development of therapeutics for various human cancers. Here, we report the first example for a successful application of the structure-based virtual screening to identify the novel small-molecule DUSP4 inhibitors. As a consequence of the virtual screening with the modified scoring function to include an effective molecular solvation free energy term, five micromolar DUSP4 inhibitors are found with the associated IC50 values ranging from 3.5 to 10.8 μM. Because these newly identified inhibitors were also screened for having desirable physicochemical properties as a drug candidate, they may serve as a starting point of the structure-activity relationship study to optimize the medical efficacy. Structural features relevant to the stabilization of the new inhibitors in the active site of DUSP4 are discussed in detail.-
dc.publisherWiley-
dc.titleDiscovery of novel DUSP4 inhibitors through the virtual screening with docking simulations-
dc.title.alternativeDiscovery of novel DUSP4 inhibitors through the virtual screening with docking simulations-
dc.typeArticle-
dc.citation.titleBulletin of Korean Chemical Society-
dc.citation.number9-
dc.citation.endPage2659-
dc.citation.startPage2655-
dc.citation.volume35-
dc.contributor.affiliatedAuthorSeung Jun Kim-
dc.contributor.alternativeName박황세-
dc.contributor.alternativeName전태진-
dc.contributor.alternativeNameChien-
dc.contributor.alternativeName박소야-
dc.contributor.alternativeName오성민-
dc.contributor.alternativeName김승준-
dc.contributor.alternativeName류성언-
dc.identifier.bibliographicCitationBulletin of Korean Chemical Society, vol. 35, no. 9, pp. 2655-2659-
dc.identifier.doi10.5012/bkcs.2014.35.9.2655-
dc.subject.keywordDocking-
dc.subject.keywordDrug design-
dc.subject.keywordDUSP4-
dc.subject.keywordInhibitor-
dc.subject.keywordVirtual screening-
dc.subject.localdocking-
dc.subject.localDocking-
dc.subject.localdrug design-
dc.subject.localDrug design-
dc.subject.localDUSP4-
dc.subject.localinhibitors-
dc.subject.localInhibitors-
dc.subject.localinhibitor-
dc.subject.localInhibitor-
dc.subject.localVirtual screening-
dc.description.journalClassY-
Appears in Collections:
Critical Diseases Diagnostics Convergence Research Center > 1. Journal Articles
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