The design of effective inhibitors of protein–protein interactions is challenging. In a new study, thermal fluctuation of protein structure was simulated to identify small-molecule candidates that inhibit protein–protein interactions. The application of this technique to other protein–protein interactions might facilitate the replacement of biologic agents with orally available small-molecule drugs.
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Honma, M., Suzuki, H. Can molecular dynamics facilitate the design of protein–protein-interaction inhibitors?. Nat Rev Rheumatol 19, 8–9 (2023). https://doi.org/10.1038/s41584-022-00877-2
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DOI: https://doi.org/10.1038/s41584-022-00877-2
