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Title 

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

Authors 

H ParkYoung Jae BahnSuk Kyeong JungDae Gwin JeongS H LeeIl SeoTae-Sung YoonSeung Jun KimSeong Eon Ryu

Publisher 

American Chemical Society

Issue Date 

2008

Citation 

Journal of Medicinal Chemistry, vol. 51, no. 18, pp. 5533-5541

Keywords 

protein tyrosine phosphataseprotein tyrosine phosphatase inhibitorcrystal structuredrug screeningstructure activity relationcdc25 phosphatasesenzyme inhibitorsstructure-activity relation

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

Link 

http://dx.doi.org/10.1021/jm701157g

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2017-04-19


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