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Title 

Structure-based virtual screening approach to the discovery of novel inhibitors of eyes absent 2 phosphatase with various metal chelating moieties

Authors 

H ParkS K JungKeum Ran YuJ H KimYong Sam KimJeong Heon KoByoung Chul ParkSeung Jun Kim

Publisher 

John Wiley and Sons

Issue Date 

2011

Citation 

Chemical Biology and Drug Design, vol. 78, no. 4, pp. 642-650

Keywords 

Chelating groupDockingEyes absent protein tyrosine phosphataseInhibitorVirtual screening

Abstract 

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 70μm 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. We have discovered novel inhibitors of Eyes Absent 2 phosphatases by means of the structure-based virtual screening and in vitro enzyme assay. Each inhibitor has its own chelating group for the active-site Mg 2+ ion.

ISSN 

1747-0277

Link 

http://dx.doi.org/10.1111/j.1747-0285.2011.01192.x

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2017-04-19


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