| Autor: |
Hwangseo Park, Yong-Sam Kim, Seung J. Kim, Jeong H. Ko, Ju H. Kim, Keum Ran Yu, Byoung Chul Park, Suk-Kyeong Jung |
| Rok vydání: |
2011 |
| Předmět: |
|
| Zdroj: |
Chemical Biology & Drug Design. 78:642-650 |
| ISSN: |
1747-0277 |
| DOI: |
10.1111/j.1747-0285.2011.01192.x |
| Popis: |
Despite a series of persuasive experimental evidence for the involvement of eyes absent protein tyrosine phosphatases in various human cancers, no small-molecule inhibitor has been reported so far. We have identified seven novel inhibitors of eyes absent homologue 2 (Eya2) with IC(50) values ranging from 1 to 70 μm by the virtual screening with docking simulations and enzyme inhibition assay. Atomic charges of the active-site Mg(2+) ion complex are calculated to enhance the accuracy of docking simulations. The newly discovered inhibitors are structurally diverse and have various chelating groups for the Mg(2+) ion. The interactions with the amino acid residues responsible for the stabilizations of the inhibitors in the active site of Eya2 are addressed in detail. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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