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Chem Biol Drug Des. 2016 Dec;88(6):783-794. doi: 10.1111/cbdd.12816. Epub 2016 Aug 20.

A small molecule identified through an in silico screen inhibits Aurora B-INCENP interaction.

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Department of Molecular Biology and Genetics, Koç University, Istanbul, Turkey.
Department of Chemical and Biological Engineering, Koç University, Istanbul, Turkey.
Department of Molecular Biology and Genetics, Koç University, Istanbul, Turkey.


Aurora B is a serine/threonine kinase that has a central role in the regulation of mitosis. The observation of Aurora B overexpression in cancer makes it a promising target to develop antitumoral inhibitors. We describe a new potential inhibitor that exclusively targets the interaction site of Aurora B and its activator INCENP. We performed a structure-based virtual screening and determined five potential candidates of 200 000 compounds, which selectively bind to the Aurora B::INCENP interaction site, but not to the ATP-binding site (kinase pocket) of Aurora B or other related kinases. Further characterization in vivo validated the inhibitory role of one of these five compounds in Aurora B::INCENP complex formation and exhibited hallmarks of Aurora inhibition such as chromosome congression and segregation defects that interfere with the progression into cytokinesis and result in multinuclear cells. Our results provide an alternative approach on the way of exploring specific kinase inhibitors.


Aurora B kinase; selective kinase inhibitor; structure-based virtual screening

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