Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening

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Title
Identification of novel inhibitors of mitogen-activated protein kinase phosphatase-1 with structure-based virtual screening
Author(s)
H Park; J Y Jeon; S Y Kim; Dae Gwin Jeong; S E Ryu
Bibliographic Citation
Journal of Computer-Aided Molecular Design, vol. 25, no. 5, pp. 469-475
Publication Year
2011
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 IC50 values ranging from 20 to 50 μM. 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.
Keyword
DockingDrug discoveryMKP-1 inhibitorSolvationVirtual screening
ISSN
0920-654X
Publisher
Springer
DOI
http://dx.doi.org/10.1007/s10822-011-9432-2
Type
Article
Appears in Collections:
Division of Research on National Challenges > Bionanotechnology Research Center > 1. Journal Articles
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