In silico peptide-directed ligand design complements experimental peptide-directed binding for protein–protein interaction modulator discovery

Howell, Lesley Ann and Beekman, Andrew Michael (2021) In silico peptide-directed ligand design complements experimental peptide-directed binding for protein–protein interaction modulator discovery. RSC Chemical Biology, 2 (1). pp. 215-219. ISSN 2633-0679

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Abstract

Using the protein–protein interaction of Mcl-1/Noxa, two methods for efficient modulator discovery are directly compared. In silico peptide-directed ligand design is evaluated against experimental peptide-directed binding, allowing for the discovery of two new inhibitors of Mcl-1/Noxa with cellular activity. In silico peptide-directed ligand design demonstrates an in vitro hit rate of 80% (IC50 < 100 μM). The two rapid and efficient methods demonstrate complementary features for protein–protein interaction modulator discovery.

Item Type: Article
Faculty \ School: Faculty of Science > School of Pharmacy
Depositing User: LivePure Connector
Date Deposited: 20 Nov 2020 00:53
Last Modified: 05 Apr 2021 01:30
URI: https://ueaeprints.uea.ac.uk/id/eprint/77738
DOI: 10.1039/D0CB00148A

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