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Title 

Discovery of novel DUSP4 inhibitors through the virtual screening with docking simulations

Authors 

H ParkT J JeonP N ChienS Y ParkS M OhSeung Jun KimS E Ryu

Publisher 

The Korean Chemical Society

Issue Date 

2014

Citation 

Bulletin of the Korean Chemical Society, vol. 35, no. 9, pp. 2655-2659

Keywords 

DockingDrug designDUSP4InhibitorVirtual screening

Abstract 

Dual specificity protein phosphatase 4 (DUSP4) has been considered a promising target for the development of therapeutics for various human cancers. Here, we report the first example for a successful application of the structure-based virtual screening to identify the novel small-molecule DUSP4 inhibitors. As a consequence of the virtual screening with the modified scoring function to include an effective molecular solvation free energy term, five micromolar DUSP4 inhibitors are found with the associated IC50 values ranging from 3.5 to 10.8 μM. Because these newly identified inhibitors were also screened for having desirable physicochemical properties as a drug candidate, they may serve as a starting point of the structure-activity relationship study to optimize the medical efficacy. Structural features relevant to the stabilization of the new inhibitors in the active site of DUSP4 are discussed in detail.

ISSN 

0253-2964

Link 

http://dx.doi.org/10.5012/bkcs.2014.35.9.2655

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


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