Structure-based virtual screening approach to the discovery of phosphoinositide 3-kinase alpha inhibitors

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dc.contributor.authorPark, Hko
dc.contributor.authorChoi, Hko
dc.contributor.authorHong, Sko
dc.contributor.authorKim, Dko
dc.contributor.authorOh, DSko
dc.contributor.authorHong, Sungwooko
dc.date.accessioned2013-03-11T01:15:49Z-
dc.date.available2013-03-11T01:15:49Z-
dc.date.created2012-02-06-
dc.date.created2012-02-06-
dc.date.issued2011-04-
dc.identifier.citationBIOORGANIC MEDICINAL CHEMISTRY LETTERS, v.21, no.7, pp.2021 - 2024-
dc.identifier.issn0960-894X-
dc.identifier.urihttp://hdl.handle.net/10203/97889-
dc.description.abstractPhosphoinositide 3-kinase alpha (PI3K alpha) has proved to be an attractive target for the development of therapeutics for the treatment of cancer. Herein we report a successful application of the structure-based virtual screening to identify the novel inhibitors of PI3K alpha. These inhibitors have desirable physicochemical properties as a drug candidate and reveal a moderate potency with IC50 values ranging from 20 to 40 mu M. Therefore, they deserve a consideration for further development by structure-activity relationship (SAR) studies to optimize the inhibitory activities. Structural features relevant to the stabilization of the newly identified inhibitors in the ATP-binding site of PI3K alpha are addressed in detail. (C) 2011 Elsevier Ltd. All rights reserved.-
dc.languageEnglish-
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD-
dc.subjectP110-ALPHA INHIBITORS-
dc.subjectBIOLOGICAL EVALUATION-
dc.subjectGENETIC ALGORITHM-
dc.subjectPI3 KINASE-
dc.subjectMUTATIONS-
dc.subjectCANCER-
dc.subjectSOLVATION-
dc.subjectDOCKING-
dc.subjectPATHWAY-
dc.subjectGDC-0941-
dc.titleStructure-based virtual screening approach to the discovery of phosphoinositide 3-kinase alpha inhibitors-
dc.typeArticle-
dc.identifier.wosid000288245100025-
dc.identifier.scopusid2-s2.0-79952486133-
dc.type.rimsART-
dc.citation.volume21-
dc.citation.issue7-
dc.citation.beginningpage2021-
dc.citation.endingpage2024-
dc.citation.publicationnameBIOORGANIC MEDICINAL CHEMISTRY LETTERS-
dc.identifier.doi10.1016/j.bmcl.2011.02.015-
dc.contributor.localauthorHong, Sungwoo-
dc.contributor.nonIdAuthorPark, H-
dc.contributor.nonIdAuthorChoi, H-
dc.contributor.nonIdAuthorOh, DS-
dc.type.journalArticleArticle-
dc.subject.keywordAuthorVirtual screening-
dc.subject.keywordAuthorDocking-
dc.subject.keywordAuthorPI3K alpha-
dc.subject.keywordAuthorInhibitor-
dc.subject.keywordAuthorAnticancer agents-
dc.subject.keywordPlusP110-ALPHA INHIBITORS-
dc.subject.keywordPlusBIOLOGICAL EVALUATION-
dc.subject.keywordPlusGENETIC ALGORITHM-
dc.subject.keywordPlusPI3 KINASE-
dc.subject.keywordPlusMUTATIONS-
dc.subject.keywordPlusCANCER-
dc.subject.keywordPlusSOLVATION-
dc.subject.keywordPlusDOCKING-
dc.subject.keywordPlusPATHWAY-
dc.subject.keywordPlusGDC-0941-
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