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

Douglas R. Houston, Li Hsuan Yen, Simon Pettit, Malcolm D. Walkinshaw

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article numbere0121424
JournalPLoS ONE
Volume10
Issue number4
DOIs
Publication statusPublished - 17 Apr 2015

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