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Title 

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

Authors 

H ParkYoung Jae BahnDae Gwin JeongEui-jeon WooJ S KwonSeong Eon Ryu

Publisher 

Elsevier

Issue Date 

2008

Citation 

Bioorganic & Medicinal Chemistry Letters, vol. 18, no. 20, pp. 5372-5376

Keywords 

anticancer agentsdockingERK2inhibitorvirtual screeningmitogen activated protein kinase inhibitorcrystal structuredrug identificationdrug structurestructure activity relation

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.

ISSN 

0960-894X

Link 

http://dx.doi.org/10.1016/j.bmcl.2008.09.058

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


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