Issue 1, 2021

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

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.

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

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Article information

Article type
Paper
Submitted
10 Eost 2020
Accepted
07 Du 2020
First published
19 Du 2020
This article is Open Access
Creative Commons BY-NC license

RSC Chem. Biol., 2021,2, 215-219

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

L. A. Howell and A. M. Beekman, RSC Chem. Biol., 2021, 2, 215 DOI: 10.1039/D0CB00148A

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