In silico peptide-directed ligand design complements experimental peptide-directed binding for protein–protein interaction modulator discovery
Literature Information
Publication Date
2020-11-19
DOI
10.1039/D0CB00148A
Impact Factor
0
Authors
Lesley Ann Howell, Andrew Michael Beekman
View Original
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.
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![1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, bariumsalt (2:1) structure](https://static.chemtradehub.com/structs/110/1103-38-4-0b33.webp "1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, bariumsalt (2:1) structure")
1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, bariumsalt (2:1)
CAS Number:
1103-38-4
Molecular Formula:
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