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

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Title
Discovery of novel DUSP4 inhibitors through the virtual screening with docking simulations
Author(s)
H Park; T J Jeon; P N Chien; S Y Park; S M Oh; Seung Jun Kim; S E Ryu
Bibliographic Citation
Bulletin of Korean Chemical Society, vol. 35, no. 9, pp. 2655-2659
Publication Year
2014
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.
Keyword
DUSP4InhibitorVirtual screeningDrug designDocking
ISSN
0253-2964
Publisher
Wiley
DOI
http://dx.doi.org/10.5012/bkcs.2014.35.9.2655
Type
Article
Appears in Collections:
Critical Diseases Diagnostics Convergence Research Center > 1. Journal Articles
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