Discovery of novel Cdc25 phosphatase inhibitors with micromolar activity based on the structure-based virtual screening

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Title
Discovery of novel Cdc25 phosphatase inhibitors with micromolar activity based on the structure-based virtual screening
Author(s)
H Park; Young Jae Bahn; Suk Kyeong Jung; Dae Gwin Jeong; S H Lee; Il Seo; Tae-Sung YoonSeung Jun Kim; Seong Eon Ryu
Bibliographic Citation
Journal of Medicinal Chemistry, vol. 51, no. 18, pp. 5533-5541
Publication Year
2008
Abstract
Cdc25 phosphatases have been considered as attractive drug targets for anticancer therapy because of the correlation of their overexpression with a wide variety of cancers. We have been able to identify five novel Cdc25 phosphatase inhibitors with micromolar activity by means of a computer-aided drug design protocol involving the homology modeling of Cdc25 A and the virtual screening with the automated AutoDock program implementing the effects of ligand solvation in the scoring function. Because the newly discovered inhibitors are structurally diverse and reveal a significant potency with IC50 values lower than 10 μM, they can be considered for further development by structure-activity relationship studies or de novo design methods. The differences in binding modes of the identified inhibitors in the active sites of Cdc25A and B are discussed in detail.
ISSN
0022-2623
Publisher
Amer Chem Soc
DOI
http://dx.doi.org/10.1021/jm701157g
Type
Article
Appears in Collections:
Division of Research on National Challenges > Bionanotechnology Research Center > 1. Journal Articles
Critical Diseases Diagnostics Convergence Research Center > 1. Journal Articles
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