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

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.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

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

doi

10.1016/j.bmcl.2007.01.089

subject

Has Abstract

pub_date

2007-04-15 00:00:00

pages

2126-33

issue

8

eissn

0960-894X

issn

1464-3405

pii

S0960-894X(07)00162-X

journal_volume

17

pub_type

杂志文章

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