Identification of novel inhibitors of extracellular signal-regulated kinase 2 based on the structure-based virtual screening

Cited 8 time in scopus
Metadata Downloads
Title
Identification of novel inhibitors of extracellular signal-regulated kinase 2 based on the structure-based virtual screening
Author(s)
H Park; Young Jae Bahn; Dae Gwin JeongEui-jeon Woo; J S Kwon; Seong Eon Ryu
Bibliographic Citation
Bioorganic & Medicinal Chemistry Letters, vol. 18, no. 20, pp. 5372-5376
Publication Year
2008
Abstract
Extracellular signal-regulated kinase 2 (ERK2) has become an attractive target for the development of therapeutics for the treatment of cancer. We have been able to identify eight new inhibitors of ERK2 by means of a drug design protocol involving the virtual screening with docking simulations and in vitro enzyme assay. The newly discovered inhibitors can be categorized into three structural classes and reveal a significant potency with IC50 values ranging from 1 to 30 μM. Therefore, all of the three inhibitor scaffolds deserve further development by structure-activity relationship or de novo design methods. Structural features relevant to the stabilizations of the newly identified inhibitors in the ATP-binding site of ERK2 are discussed in detail.
Keyword
Anticancer agentsDockingERK2InhibitorVirtual screening
ISSN
0960-894X
Publisher
Elsevier
DOI
http://dx.doi.org/10.1016/j.bmcl.2008.09.058
Type
Article
Appears in Collections:
Division of Biomaterials Research > Bionanotechnology Research Center > 1. Journal Articles
Division of Biomedical Research > Disease Target Structure Research Center > 1. Journal Articles
Files in This Item:
  • There are no files associated with this item.


Items in OpenAccess@KRIBB are protected by copyright, with all rights reserved, unless otherwise indicated.