Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 류성언 | - |
dc.date.accessioned | 2018-02-13T08:06:01Z | - |
dc.date.available | 2018-02-13T08:06:01Z | - |
dc.date.issued | 2011-11 | - |
dc.identifier.citation | Journal of Computer-Aided Molecular Design., May 2011, Vol. 25 Issue 5, P469-475 | en_US |
dc.identifier.issn | 0920-654X | - |
dc.identifier.uri | http://link.springer.com/article/10.1007%2Fs10822-011-9432-2 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11754/37204 | - |
dc.description.abstract | Mitogen-activated protein kinase phosphatase-1 (MKP-1) has proved to be an attractive target for the development of therapeutics for the treatment of cancer. We report the first example for a successful application of the structure-based virtual screening to identify the novel inhibitors of MKP-1. It is shown that the efficiency of virtual screening can be enhanced significantly by the incorporation of a new solvation energy term in the scoring function. The newly found inhibitors have desirable physicochemical properties as a drug candidate and reveal a moderate potency with IC(50) values ranging from 20 to 50 mu M. Therefore, they deserve a 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 MKP-1 are discussed in detail. | en_US |
dc.language.iso | en | en_US |
dc.publisher | Springer | en_US |
dc.subject | Virtual screening | en_US |
dc.subject | Drug discovery | en_US |
dc.subject | Docking | en_US |
dc.subject | MKP-1 inhibitor | en_US |
dc.subject | Solvation | en_US |
dc.title | Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening | en_US |
dc.type | Article | en_US |
dc.relation.no | 5 | - |
dc.relation.volume | 25 | - |
dc.identifier.doi | 10.1007/s10822-011-9432-2 | - |
dc.relation.page | 469-475 | - |
dc.relation.journal | JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | - |
dc.contributor.googleauthor | Park, Hwangseo | - |
dc.contributor.googleauthor | Jeon, Jeong-Yi | - |
dc.contributor.googleauthor | Kim, Song Yi | - |
dc.contributor.googleauthor | Jeong, Dae Gwin | - |
dc.contributor.googleauthor | Ryu, Seong Eon | - |
dc.contributor.googleauthor | 박황서 | - |
dc.contributor.googleauthor | 전정이 | - |
dc.contributor.googleauthor | 김송이 | - |
dc.contributor.googleauthor | 정대권 | - |
dc.contributor.googleauthor | 류성언 | - |
dc.relation.code | 2011204911 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF ENGINEERING[S] | - |
dc.sector.department | DEPARTMENT OF BIOENGINEERING | - |
dc.identifier.pid | ryuse | - |
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