Receptor–Ligand Interaction-Based Virtual Screening for Novel Eg5/Kinesin Spindle Protein Inhibitors
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https://figshare.com/articles/dataset/Receptor_Ligand_Interaction_Based_Virtual_Screening_for_Novel_Eg5_Kinesin_Spindle_Protein_Inhibitors/2537680
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资源简介：
Eg5/KSP is a promising mitotic spindle target for drug
discovery
in cancer chemotherapy and the development of agents against fungal
diseases. A range of Eg5 targeting compounds identified by in vitro
or cell-based screening is currently in development. We employed structure-based
virtual screening of a database of 700 000 compounds to identify
three novel Eg5 inhibitors bearing quinazoline (24) or
thioxoimidazolidine (30 and 37) scaffolds.
The new compounds inhibit Eg5 ATPase activity, show growth inhibition
in proliferation assays, and induce monoastral spindles in cells,
the characteristic phenotype for Eg5 inhibiting agents. This is the
first successful reported procedure for the identification of Eg5
inhibitors via receptor–ligand interaction-based virtual screening.
创建时间：
2016-02-21
