Homology modeling and virtual screening approaches to identify potent inhibitors of slingshot phosphatase 1
DC Field | Value | Language |
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dc.contributor.author | Park, Hwangseo | - |
dc.contributor.author | Park, So Ya | - |
dc.contributor.author | Ryu, Seong Eon | - |
dc.date.accessioned | 2022-07-16T11:20:46Z | - |
dc.date.available | 2022-07-16T11:20:46Z | - |
dc.date.created | 2021-05-12 | - |
dc.date.issued | 2013-02 | - |
dc.identifier.issn | 1093-3263 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/163504 | - |
dc.description.abstract | Although slingshot phosphatase 1 (SSH1) proved to be a promising target for the development of therapeutics for the treatment of vascular diseases and cancers, no small-molecule inhibitor has been reported so far. We have been able to identify eight novel inhibitors of SSH1 through the computer-aided drug design protocol involving homology modeling of SSH1 structure, virtual screening of a large chemical library with docking simulations, and in vitro enzyme assays. The identified inhibitors revealed high potencies with the associated IC50 values ranging from 2.8 to 12.7 mu M and were also screened for having desirable physicochemical properties as a drug candidate. Therefore, they deserve consideration for further development by structure-activity relationship studies to optimize the inhibitory activities. Structural features relevant to the stabilization of the inhibitors in the active site of SSH1 are discussed in detail. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCIENCE INC | - |
dc.title | Homology modeling and virtual screening approaches to identify potent inhibitors of slingshot phosphatase 1 | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Ryu, Seong Eon | - |
dc.identifier.doi | 10.1016/j.jmgm.2012.10.008 | - |
dc.identifier.scopusid | 2-s2.0-84870329395 | - |
dc.identifier.wosid | 000315839400008 | - |
dc.identifier.bibliographicCitation | JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v.39, pp.65 - 70 | - |
dc.relation.isPartOf | JOURNAL OF MOLECULAR GRAPHICS & MODELLING | - |
dc.citation.title | JOURNAL OF MOLECULAR GRAPHICS & MODELLING | - |
dc.citation.volume | 39 | - |
dc.citation.startPage | 65 | - |
dc.citation.endPage | 70 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Biochemistry & Molecular Biology | - |
dc.relation.journalResearchArea | Computer Science | - |
dc.relation.journalResearchArea | Crystallography | - |
dc.relation.journalResearchArea | Mathematical & Computational Biology | - |
dc.relation.journalWebOfScienceCategory | Biochemical Research Methods | - |
dc.relation.journalWebOfScienceCategory | Biochemistry & Molecular Biology | - |
dc.relation.journalWebOfScienceCategory | Computer Science, Interdisciplinary Applications | - |
dc.relation.journalWebOfScienceCategory | Crystallography | - |
dc.relation.journalWebOfScienceCategory | Mathematical & Computational Biology | - |
dc.subject.keywordPlus | GENETIC ALGORITHM | - |
dc.subject.keywordPlus | PROTEIN-STRUCTURE | - |
dc.subject.keywordPlus | ACTIN DYNAMICS | - |
dc.subject.keywordPlus | ADF/COFILIN | - |
dc.subject.keywordPlus | SOLVATION | - |
dc.subject.keywordPlus | DOCKING | - |
dc.subject.keywordPlus | OPTIMIZATION | - |
dc.subject.keywordPlus | PREDICTION | - |
dc.subject.keywordPlus | KINASE | - |
dc.subject.keywordPlus | CELLS | - |
dc.subject.keywordAuthor | Homology modeling | - |
dc.subject.keywordAuthor | Virtual screening | - |
dc.subject.keywordAuthor | Slingshot phosphatase 1 | - |
dc.subject.keywordAuthor | Docking | - |
dc.subject.keywordAuthor | Inhibitor | - |
dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S1093326312001167?via%3Dihub | - |
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