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분자활성촉매반응연구단
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Structure-based de novo design and identification of D816V mutant-selective c-KIT inhibitors

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dc.contributor.authorHwangseo Park-
dc.contributor.authorSoyoung Lee-
dc.contributor.authorSuhyun Lee-
dc.contributor.authorSung Woo Hong-
dc.date.available2015-04-20T05:46:31Z-
dc.date.created2014-08-11-
dc.date.issued2014-07-
dc.identifier.issn1477-0520-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/989-
dc.description.abstractTo identify potent and selective inhibitors of D816V, the most common gain-of-function c-KIT mutant, we carried out structure-based de novo design using 7-azaindole as the core and the scoring function improved by implementing an accurate solvation free energy term. This approach led to the identification of new c-KIT inhibitors specific for the D816V mutant. The 3-(3,4-dimethoxyphenyl)-7-azaindole scaffold was optimized and represents a lead structure for the design of the potent and specific inhibitors of the D816V mutant. The results of molecular dynamics simulations indicate that hydrogen bonding interactions between the 7-azadindole moiety and the backbone groups of Cys673 are the most significant determinant for the potency and selectivity of c-KIT inhibitors.-
dc.language영어-
dc.publisherROYAL SOC CHEMISTRY-
dc.titleStructure-based de novo design and identification of D816V mutant-selective c-KIT inhibitors-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000337139800017-
dc.identifier.scopusid2-s2.0-84902243589-
dc.identifier.rimsid245ko
dc.date.tcdate2018-10-01-
dc.contributor.affiliatedAuthorSung Woo Hong-
dc.identifier.doi10.1039/c4ob00053f-
dc.identifier.bibliographicCitationORGANIC & BIOMOLECULAR CHEMISTRY, v.12, no.26, pp.4644 - 4655-
dc.relation.isPartOfORGANIC & BIOMOLECULAR CHEMISTRY-
dc.citation.titleORGANIC & BIOMOLECULAR CHEMISTRY-
dc.citation.volume12-
dc.citation.number26-
dc.citation.startPage4644-
dc.citation.endPage4655-
dc.date.scptcdate2018-10-01-
dc.description.wostc3-
dc.description.scptc3-
dc.description.journalClass1-
dc.description.journalClass1-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
Appears in Collections:
Center for Catalytic Hydrocarbon Functionalizations(분자활성 촉매반응 연구단) > 1. Journal Papers (저널논문)
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