Cited 2 times in
Identification of Natural Products as Novel PI3KβInhibitors ThroughPharmacophore-based Virtual Screening
DC Field | Value | Language |
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dc.contributor.author | 권우선 | - |
dc.contributor.author | 정현철 | - |
dc.date.accessioned | 2020-02-26T06:26:40Z | - |
dc.date.available | 2020-02-26T06:26:40Z | - |
dc.date.issued | 2018 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.uri | https://ir.ymlib.yonsei.ac.kr/handle/22282913/175162 | - |
dc.description.abstract | Phosphatidylinositol 3-kinase beta (PI3Kβ) is the dominant isoform of PI3K and has been implicated inthrombosis as well as phosphatase and tensin homologue-loss-induced tumorigenesis. PI3Kβhas beenconsidered to be an attractive target for anticancer drug discovery, and several PI3Kβinhibitors have pro-gressed into clinical trials. Here, we disclose the discovery of two natural products (PBY-0002 and PBY-0006) that have inhibitory effects on PI3Kβ. These two natural products were identified throughpharmacophore-based virtual screening, molecular docking, and a molecular dynamics simulation. Fur-thermore, anin vitroassay against human gastric cancer cell lines revealed that these two compoundsshowed anticancer activity. To identify the binding modes of PBY-0002 and PBY-0006 further, we per-formed a systematical investigation with comparison to the binding mode of GSK2636711, which is aknown PI3Kβinhibitor. The results demonstrated that PBY-0002 and PBY-0006 were tightly embeddedinto the ATP-binding site via hydrogen bonds andπ-cation interactions. These two natural products canprovide a promising starting point for the rational design of potent analogs with inhibitory activityagainst PI3Kβ. | - |
dc.description.statementOfResponsibility | restriction | - |
dc.language | English | - |
dc.publisher | 대한화학회 | - |
dc.relation.isPartOf | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.rights | CC BY-NC-ND 2.0 KR | - |
dc.title | Identification of Natural Products as Novel PI3KβInhibitors ThroughPharmacophore-based Virtual Screening | - |
dc.type | Article | - |
dc.contributor.college | College of Medicine (의과대학) | - |
dc.contributor.department | Yonsei Biomedical Research Center (연세의생명연구원) | - |
dc.contributor.googleauthor | Xuemei Jin | - |
dc.contributor.googleauthor | Woosun Kwon | - |
dc.contributor.googleauthor | Tae Soo Kim | - |
dc.contributor.googleauthor | Jung-Nyoung Heo | - |
dc.contributor.googleauthor | Hyun Cheol Chung | - |
dc.contributor.googleauthor | Jiwon Choi | - |
dc.contributor.googleauthor | Kyoung Tai No | - |
dc.identifier.doi | 10.1002/bkcs.11382 | - |
dc.contributor.localId | A00240 | - |
dc.relation.journalcode | J00421 | - |
dc.identifier.eissn | 1229-5949 | - |
dc.identifier.url | https://onlinelibrary.wiley.com/doi/10.1002/bkcs.11382 | - |
dc.subject.keyword | Phosphatidylinositol 3-kinase beta | - |
dc.subject.keyword | Pharmacophore-based virtual screening | - |
dc.subject.keyword | Molecular dock-ing | - |
dc.subject.keyword | Molecular dynamics simulation | - |
dc.subject.keyword | Phosphatidylinositol 3-kinase beta inhibitors | - |
dc.contributor.alternativeName | Kwon, Woo Sun | - |
dc.contributor.affiliatedAuthor | 권우선 | - |
dc.citation.volume | 39 | - |
dc.citation.number | 3 | - |
dc.citation.startPage | 294 | - |
dc.citation.endPage | 299 | - |
dc.identifier.bibliographicCitation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, Vol.39(3) : 294-299, 2018 | - |
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