ArticleACS medicinal chemistry letters2025
Structure-Guided Virtual Screening of Small Peptide Inhibitors Targeting PD-L1 for Cancer Immunotherapy.
Article in ACS medicinal chemistry letters, 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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10 authors.
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Abstract
The programmed cell death-1 (PD-1)/PD-L1 immune checkpoint plays a critical role in tumor immune evasion. While monoclonal antibodies targeting this pathway have demonstrated clinical benefit, their use is often limited by poor tumor penetration and immunogenicity. Peptides offer advantages such as tunable structures and improved tissue penetration. Here, we applied a structure-guided virtual screening strategy to identify small peptides that disrupt the PD-1/PD-L1 interaction. Alanine scanning of BMS-57 (PDB ID: 5O4Y) identified key binding residues, which informed the design of a focused virtual library of 24,423 small peptides. Top hits were selected by docking and molecular dynamics simulations. Experimental validation using ELISA and immune cell cocultures confirmed potent inhibitors. Lead peptide FJ15596 blocked PD-1/PD-L1 binding with an IC
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