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jinwon,jeon
분자활성촉매반응연구단
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Structure-Based virtual screening and de novo design of PIM1 inhibitors with anticancer activity from natural products

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dc.contributor.authorHwangseo Park-
dc.contributor.authorJinwon Jeon-
dc.contributor.authorKewon Kim-
dc.contributor.authorSoyeon Choi-
dc.contributor.authorSungwoo Hong-
dc.date.accessioned2021-04-27T07:30:14Z-
dc.date.accessioned2021-04-27T07:30:14Z-
dc.date.available2021-04-27T07:30:14Z-
dc.date.available2021-04-27T07:30:14Z-
dc.date.created2021-04-26-
dc.date.issued2021-03-
dc.identifier.issn1424-8247-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/9551-
dc.description.abstract© 2021 by the authors. Background: the proviral insertion site of Moloney murine leukemia (PIM) 1 kinase has served as a therapeutic target for various human cancers due to the enhancement of cell proliferation and the inhibition of apoptosis. Methods: to identify effective PIM1 kinase inhibitors, structurebased virtual screening of natural products of plant origin and de novo design were carried out using the protein-ligand binding free energy function improved by introducing an adequate dehydration energy term. Results: as a consequence of subsequent enzyme inhibition assays, four classes of PIM1 kinase inhibitors were discovered, with the biochemical potency ranging from low-micromolar to sub-micromolar levels. The results of extensive docking simulations showed that the inhibitory activity stemmed from the formation of multiple hydrogen bonds in combination with hydrophobic interactions in the ATP-binding site. Optimization of the biochemical potency by chemical modifications of the 2-benzylidenebenzofuran-3(2H)-one scaffold led to the discovery of several nanomolar inhibitors with antiproliferative activities against human breast cancer cell lines. Conclusions: these new PIM1 kinase inhibitors are anticipated to serve as a new starting point for the development of anticancer medicine.-
dc.description.uri1-
dc.language영어-
dc.publisherMDPI AG-
dc.titleStructure-Based virtual screening and de novo design of PIM1 inhibitors with anticancer activity from natural products-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000634076300001-
dc.identifier.scopusid2-s2.0-85103132684-
dc.identifier.rimsid75463-
dc.contributor.affiliatedAuthorJinwon Jeon-
dc.contributor.affiliatedAuthorKewon Kim-
dc.contributor.affiliatedAuthorSoyeon Choi-
dc.contributor.affiliatedAuthorSungwoo Hong-
dc.identifier.doi10.3390/ph14030275-
dc.identifier.bibliographicCitationPharmaceuticals, v.14, no.3-
dc.citation.titlePharmaceuticals-
dc.citation.volume14-
dc.citation.number3-
dc.type.docTypeArticle-
dc.description.journalClass1-
dc.description.isOpenAccessN-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.relation.journalResearchAreaPharmacology & Pharmacy-
dc.relation.journalWebOfScienceCategoryChemistry, Medicinal-
dc.relation.journalWebOfScienceCategoryPharmacology & Pharmacy-
dc.subject.keywordAuthorAnticancer activity-
dc.subject.keywordAuthorDe novo design-
dc.subject.keywordAuthorNatural products-
dc.subject.keywordAuthorPIM1-
dc.subject.keywordAuthorVirtual screening-
Appears in Collections:
Center for Catalytic Hydrocarbon Functionalizations(분자활성 촉매반응 연구단) > 1. Journal Papers (저널논문)
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