NDLI: Structure-based de novo design of Eya2 phosphatase inhibitors.

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Structure-based de novo design of Eya2 phosphatase inhibitors.

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Structure-based de novo design of Eya2 phosphatase inhibitors.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Park, Hwangseo Ryu, Seong Eon Kim, Seung Jun
Description	Author Affiliation: Park H ( Department of Bioscience and Biotechnology, Sejong University, 98 Kunja-Dong, Kwangjin-Ku, Seoul 143-747, Republic of Korea. hspark@sejong.ac.kr)
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 Mg²â º 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.
File Format	HTM / HTML
ISSN	10933263
Volume Number	38
e-ISSN	18734243
Journal	Journal of Molecular Graphics and Modelling
Language	English
Publisher	Elsevier
Publisher Date	2012-09-01
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Antineoplastic Agents Chemistry Chelating Agents Enzyme Inhibitors Intracellular Signaling Peptides And Proteins Magnesium Neoplasm Proteins Nuclear Proteins Protein Tyrosine Phosphatases Catalytic Domain Drug Design Humans Antagonists & Inhibitors Models, Molecular Protein Binding Structure-activity Relationship Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Computer Graphics and Computer-Aided Design Spectroscopy Materials Chemistry Physical and Theoretical Chemistry

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