Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening
- Title
- Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening
- Author
- 류성언
- Keywords
- Virtual screening; Drug discovery; Docking; MKP-1 inhibitor; Solvation
- Issue Date
- 2011-11
- Publisher
- Springer
- Citation
- Journal of Computer-Aided Molecular Design., May 2011, Vol. 25 Issue 5, P469-475
- 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.
- URI
- http://link.springer.com/article/10.1007%2Fs10822-011-9432-2http://hdl.handle.net/20.500.11754/37204
- ISSN
- 0920-654X
- DOI
- 10.1007/s10822-011-9432-2
- Appears in Collections:
- COLLEGE OF ENGINEERING[S](공과대학) > BIOENGINEERING(생명공학과) > Articles
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