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Title 

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

Authors 

H ParkJ Y JeonS Y KimDae Gwin JeongS E Ryu

Publisher 

Springer Verlag (Germany)

Issue Date 

2011

Citation 

Journal of Computer Aided Molecular Design, vol. 25, no. 5, pp. 469-475

Keywords 

DockingDrug discoveryMKP-1 inhibitorSolvationVirtual screening

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.

ISSN 

0920-654X

Link 

http://dx.doi.org/10.1007/s10822-011-9432-2

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


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