Discovery of novel EGFR tyrosine kinase inhibitors by structure-based virtual screening.

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Li S, Sun X, Zhao H, Tang Y, Lan M

Discovery of novel EGFR tyrosine kinase inhibitors by structure-based virtual screening.

Bioorg Med Chem Lett. 2012 Jun 15;22(12):4004-9. doi: 10.1016/j.bmcl.2012.04.092. Epub 2012 Apr 27.

PubMed ID

22595177 [ View in PubMed

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Abstract

By using of structure-based virtual screening, 13 novel epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors were discovered from 197,116 compounds in the SPECS database here. Among them, 8 compounds significantly inhibited EGFR kinase activity with IC(50) values lower than 10 muM. 3-{[1-(3-Chloro-4-fluorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl}phenyl 2-thiophenecarboxylate (13), particularly, was the most potent inhibitor possessing the IC(50) value of 3.5 muM. The docking studies also provide some useful information that the docking models of the 13 compounds are beneficial to find a new path for designing novel EGFR inhibitors.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Lapatinib	Epidermal growth factor receptor	IC 50 (nM)	9	N/A	N/A	Details