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From determinants of RUNX1/ETO tetramerization to small-molecule protein-protein interaction inhibitors targeting acute myeloid leukemia

Journal of Chemical Information and Modeling, ISSN: 1549-960X, Vol: 53, Issue: 9, Page: 2197-2202
2013
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Article Description

We identified the first small-molecule protein-protein interaction inhibitors of RUNX1/ETO tetramerization applying structure-based virtual screening guided by predicted hot spots and pockets in the interface. A 3D similarity screening revealed specific hot spot mimetics, one of which prevents the proliferation of RUNX1/ETO-dependent SKNO-1 cells at low micromolar concentration. Using solely a protein-protein complex structure to start with, this strategy can be the first step in any comparable structure-based endeavor to identify protein-protein interaction inhibitors. © 2013 American Chemical Society.

Bibliographic Details

Metz, Alexander; Schanda, Julia; Grez, Manuel; Wichmann, Christian; Gohlke, Holger

American Chemical Society (ACS)

Chemistry; Chemical Engineering; Computer Science; Social Sciences

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