Receptor-Ligand Interaction-Based Virtual Screening for Novel Eg5/Kinesin Spindle Protein Inhibitors
- Receptor-Ligand Interaction-Based Virtual Screening for Novel Eg5/Kinesin Spindle Protein Inhibitors
- 샨티; Skoufias, Dimitrios A.; Kozielski, Frank; 배애님
- Kinesin spindle protein; Eg5; anticancer; virtual screening
- Issue Date
- Journal of medicinal chemistry
- VOL 55, NO 6, 2561-2573
- 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.
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