ArticleJournal of medicinal chemistry2017
Structure-Based Design of Non-natural Macrocyclic Peptides That Inhibit Protein-Protein Interactions.
Article in Journal of medicinal chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- Phage Display Driven Identification and Computational Mapping of Macrocyclic Peptides Targeting RhoA G17V.Biochemistry · 2026Article
- 14-3-3ζ interacts with DNA-binding domain of FOXO3a and competitively dissociates DNA by dual-motif tethering.Nature communications · 2026Article
- Unraveling the therapeutic landscape of approved non-peptide macrocycles.Acta pharmaceutica Sinica. B · 2025Review
- Molecular Modelling in Bioactive Peptide Discovery and Characterisation.Biomolecules · 2025Review
- Beyond monoclonal antibodies: constraints and the case for alternative PD-1/PD-L1-targeting formats.Frontiers in immunology · 2025Review
- Insights on Structure-Passive Permeability Relationship in Pyrrole and Furan-Containing Macrocycles.Journal of medicinal chemistry · 2024Article
- Virtual Screening of Peptide Libraries: The Search for Peptide-Based Therapeutics Using Computational Tools.International journal of molecular sciences · 2024Review
- Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity.Journal of chemical information and modeling · 2023Article
- Designing Cyclic-Constrained Peptides to Inhibit Human Phosphoglycerate Dehydrogenase.Molecules (Basel, Switzerland) · 2023Article
- A Comprehensive Technology Platform for the Rapid Discovery of Peptide Inhibitors against SARS-CoV-2 Pseudovirus Infection.International journal of molecular sciences · 2023Article
- Interaction of Positively Charged Oligopeptides with Blood Plasma Proteins.International journal of molecular sciences · 2023Article
- Automated affinity selection for rapid discovery of peptide binders.Chemical science · 2021Article
- Cyclisation strategies for stabilising peptides with irregular conformations.RSC medicinal chemistry · 2021Review
- Article
- Modulating Protein-Protein Interactions by Cyclic and Macrocyclic Peptides. Prominent Strategies and Examples.Molecules (Basel, Switzerland) · 2021Review
- Computational Prediction of Chemical Tools for Identification and Validation of Synthetic Lethal Interaction Networks.Methods in molecular biology (Clifton, N.J.) · 2021Article
- Peptide Based Inhibitors of Protein Binding to the Mitogen-Activated Protein Kinase Docking Groove.Frontiers in molecular biosciences · 2021Article
- MMP activation-associated aminopeptidase N reveals a bivalent 14-3-3 binding motif.The Journal of biological chemistry · 2020Article
- Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments.Journal of chemical information and modeling · 2020Article
- Targeting Tumors Using Peptides.Molecules (Basel, Switzerland) · 2020Review
Corrections and comments
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Macrocyclic peptides can interfere with challenging biomolecular targets including protein-protein interactions. Whereas there are various approaches that facilitate the identification of peptide-derived ligands, their evolution into higher affinity binders remains a major hurdle. We report a virtual screen based on molecular docking that allows the affinity maturation of macrocyclic peptides taking non-natural amino acids into consideration. These macrocycles bear large and flexible substituents that usually complicate the use of docking approaches. A virtual library containing more than 1400 structures was screened against the target focusing on docking poses with the core structure resembling a known bioactive conformation. Based on this screen, a macrocyclic peptide 22 involving two non-natural amino acids was evolved showing increased target affinity and biological activity. Predicted binding modes were verified by X-ray crystallography. The presented workflow allows the screening of large macrocyclic peptides with diverse modifications thereby expanding the accessible chemical space and reducing synthetic efforts.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.