Pharmacophore modeling and in silico screening for new KDR kinase inhibitors.

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Yu H, Wang Z, Zhang L, Zhang J, Huang Q

Pharmacophore modeling and in silico screening for new KDR kinase inhibitors.

Bioorg Med Chem Lett. 2007 Apr 15;17(8):2126-33. Epub 2007 Feb 2.

PubMed ID

17306530 [ View in PubMed

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Abstract

In order to elucidate the essential structural features for KDR kinase inhibitors, three-dimensional pharmacophore hypotheses were built on the basis of a set of known KDR kinase inhibitors selected from the literature with CATALYST program. Several methods tools used in validation of pharmacophore hypothsis were presented, and the first hypothesis (Hypo1) was considered to be the best pharmacophore hypothesis. The model (Hypo1) was then employed as 3D search query to screen the Traditional Chinese Medicine Database (TCMD) for other potential lead compounds. One hit illustrated high binding affinity with KDR kinase measured by the surface plasmon resonance biosensor. Docking studies may help elucidate the mechanisms of KDR kinase receptor-ligand interactions.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Semaxanib	Vascular endothelial growth factor receptor 2	IC 50 (nM)	200	N/A	N/A	Details
Sunitinib	Vascular endothelial growth factor receptor 2	IC 50 (nM)	18	N/A	N/A	Details