ArticleInternational journal of molecular sciences2025
Structure-Guided Design of Cyclic Peptide: A Potent Inhibitor Targeting PD-1/PD-L1 Axis with Antitumor Activity.
Article in International journal of molecular sciences, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Blocking the protein-protein interaction (PPI) between programmed cell death protein 1 (PD-1) and its ligand PD-L1 is a crucial strategy in cancer immunotherapy. However, existing monoclonal antibody-based therapies have limitations such as high production costs and poor tumor penetration. In this study, we developed a novel cyclic peptide inhibitor, PD-1-0520, through structure-based design. Starting from key fragments of PD-L1 that interact with PD-1, we designed 5 mimetic peptides and further optimized them into 22 cyclic peptide candidates. Through molecular dynamics screening and in vitro and in vivo experimental validation, PD-1-0520 was proven to have potent antitumor activities. Results showed that PD-1-0520 effectively inhibited the PD-1/PD-L1 interaction, restored the immune activity of tumor-infiltrating T cells, and achieved a 68% tumor inhibition rate in B16-F10 tumor-bearing mice without systemic toxicity. It promoted CD8
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