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

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Park H, Bahn YJ, Jeong DG, Woo EJ, Kwon JS, Ryu SE

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

Bioorg Med Chem Lett. 2008 Oct 15;18(20):5372-6. doi: 10.1016/j.bmcl.2008.09.058. Epub 2008 Sep 18.

PubMed ID
18835158 [ View in PubMed
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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 IC(50) values ranging from 1 to 30 microM. 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.

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Binding Properties
DrugTargetPropertyMeasurementpHTemperature (°C)
SB220025Mitogen-activated protein kinase 1IC 50 (nM)19000N/AN/ADetails