Structure-based de novo design of Eya2 phosphatase inhibitors = 구조기반 Eya2 저해제 설계

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Title
Structure-based de novo design of Eya2 phosphatase inhibitors = 구조기반 Eya2 저해제 설계
Author(s)
H Park; S E Ryu; Seung Jun Kim
Bibliographic Citation
Journal of Molecular Graphics & Modelling, vol. 38, pp. 382-388
Publication Year
2012
Abstract
Although Eyes absent protein tyrosine phosphatases proved to be involved in various human cancers by a series of persuasive experimental evidence, only a very few number of small-molecule inhibitors have been reported so far. We have been able to identify 29 novel inhibitors of Eyes absent homologue 2 (Eya2) by means of a structure-based de novo design with the two known inhibitor scaffolds that contain a proper chelating group for the active-site Mg2+ ion. Because these newly found inhibitors were screened for having desirable physicochemical properties as a drug candidate and exhibited a moderate inhibitory activity with IC50 values ranging from 6 to 50 μM, they deserve consideration for further investigation to develop new anticancer medicines. Structural features relevant to the stabilization of the identified inhibitors in the active site of Eya2 phosphatase are discussed in detail.
Keyword
Anticancer agentsChelating groupDe novo designEya2 phosphataseInhibitor
ISSN
1093-3263
Publisher
Elsevier
DOI
http://dx.doi.org/10.1016/j.jmgm.2012.05.003
Type
Article
Appears in Collections:
Critical Diseases Diagnostics Convergence Research Center > 1. Journal Articles
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