DC Field | Value | Language |
---|---|---|
dc.contributor.author | Park, Hwangseo | ko |
dc.contributor.author | Choe, Hyeonjeong | ko |
dc.contributor.author | Hong, Sungwoo | ko |
dc.date.accessioned | 2014-09-01T08:16:38Z | - |
dc.date.available | 2014-09-01T08:16:38Z | - |
dc.date.created | 2014-02-24 | - |
dc.date.created | 2014-02-24 | - |
dc.date.issued | 2014-02 | - |
dc.identifier.citation | BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, v.24, no.3, pp.835 - 838 | - |
dc.identifier.issn | 0960-894X | - |
dc.identifier.uri | http://hdl.handle.net/10203/189448 | - |
dc.description.abstract | Mammalian target of rapamycin (mTOR) is a promising target for the development of anticancer medicines. Here, we report the first example for a successful application of the structure-based virtual screening to identify new mTOR inhibitors. Using the scoring function improved by implementing the ligand solvation effects on protein-ligand association, six novel mTOR inhibitors are found with IC50 values ranging from 8 to 60 mu M. Because these new inhibitors are also computationally screened for having desirable physicochemical properties as a drug candidate, they deserve consideration for further development by structure-activity relationship studies to optimize the inhibitory and anticancer activities. Structural features relevant to the stabilization of the inhibitors in the ATP-binding site of mTOR are addressed in detail. | - |
dc.language | English | - |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | - |
dc.subject | FREE-ENERGY FUNCTION | - |
dc.subject | KINASE INHIBITORS | - |
dc.subject | T315I MUTANT | - |
dc.subject | WILD-TYPE | - |
dc.subject | DISCOVERY | - |
dc.subject | POTENT | - |
dc.subject | SOLVATION | - |
dc.subject | DOCKING | - |
dc.subject | DESIGN | - |
dc.subject | CANCER | - |
dc.title | Virtual screening and biochemical evaluation to identify new inhibitors of mammalian target of rapamycin (mTOR) | - |
dc.type | Article | - |
dc.identifier.wosid | 000330120800024 | - |
dc.identifier.scopusid | 2-s2.0-84893702785 | - |
dc.type.rims | ART | - |
dc.citation.volume | 24 | - |
dc.citation.issue | 3 | - |
dc.citation.beginningpage | 835 | - |
dc.citation.endingpage | 838 | - |
dc.citation.publicationname | BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | - |
dc.identifier.doi | 10.1016/j.bmcl.2013.12.081 | - |
dc.embargo.liftdate | 9999-12-31 | - |
dc.embargo.terms | 9999-12-31 | - |
dc.contributor.localauthor | Hong, Sungwoo | - |
dc.contributor.nonIdAuthor | Park, Hwangseo | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Virtual screening | - |
dc.subject.keywordAuthor | mTOR | - |
dc.subject.keywordAuthor | Docking | - |
dc.subject.keywordAuthor | Kinase inhibitor | - |
dc.subject.keywordAuthor | Anticancer agents | - |
dc.subject.keywordPlus | FREE-ENERGY FUNCTION | - |
dc.subject.keywordPlus | KINASE INHIBITORS | - |
dc.subject.keywordPlus | T315I MUTANT | - |
dc.subject.keywordPlus | WILD-TYPE | - |
dc.subject.keywordPlus | DISCOVERY | - |
dc.subject.keywordPlus | POTENT | - |
dc.subject.keywordPlus | SOLVATION | - |
dc.subject.keywordPlus | DOCKING | - |
dc.subject.keywordPlus | DESIGN | - |
dc.subject.keywordPlus | CANCER | - |
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