Structure- and ligand-based virtual screening identifies new scaffolds for inhibitors of the oncoprotein MDM2

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Abstract

A major challenge in the field of ligand discovery is to identify chemically useful fragments that can be developed into inhibitors of specific protein-protein interactions. Low molecular weight fragments (with molecular weight less than 250 Da) are likely to bind weakly to a protein's surface. Here we use a new virtual screening procedure which uses a combination of similarity searching and docking to identify chemically tractable scaffolds that bind to the p53-interaction site of MDM2. The binding has been verified using capillary electrophoresis which has proven to be an excellent screening method for such small, weakly binding ligands.

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Houston, D. R., Yen, L. H., Pettit, S., & Walkinshaw, M. D. (2015). Structure- and ligand-based virtual screening identifies new scaffolds for inhibitors of the oncoprotein MDM2. PLoS ONE, 10(4). https://doi.org/10.1371/journal.pone.0121424

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