ArticleFrontiers in chemistry2019
Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship.
Article in Frontiers in chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- Multi-step computational identification of small molecules targeting the TLT-1 stalk peptide: structural insights into platelet function and thrombosis.Journal of thrombosis and thrombolysis · 2026Article
- Citronellol silver nanoconjugates as a therapeutic strategy for glioblastoma through computational and experimental evaluation.Scientific reports · 2025Article
- Cancer Specific CAIX-Targeting Supramolecular Lysosome-Targeting Chimeras (Supra-LYTAC) for Targeted Protein Degradation.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- A Comparative Molecular Dynamics Study of Food-Derived Compounds as PD-L1 Inhibitors: Insights Across Six Flavonoid Subgroups.Molecules (Basel, Switzerland) · 2025Article
- Linalool-based silver nanoconjugates as potential therapeutics for glioblastoma: in silico and in vitro insights.PloS one · 2025Article
- Inactive-enriched machine-learning models exploiting patent data improve structure-based virtual screening for PDL1 dimerizers.Journal of advanced research · 2025Article
- Progress in small-molecule inhibitors targeting PD-L1.RSC medicinal chemistry · 2024Review
- A Comprehensive Computational Insight into the PD-L1 Binding to PD-1 and Small Molecules.Pharmaceuticals (Basel, Switzerland) · 2024Review
- On the Road towards Small-Molecule Programmed Cell Death 1 Ligand 1 Positron Emission Tomography Tracers: A Ligand-Based Drug Design Approach.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Is the Triggering of PD-L1 Dimerization a Potential Mechanism for Food-Derived Small Molecules in Cancer Immunotherapy? A Study by Molecular Dynamics.International journal of molecular sciences · 2023Article
- Approaching the Dimerization Mechanism of Small Molecule Inhibitors Targeting PD-L1 with Molecular Simulation.International journal of molecular sciences · 2023Article
- Stapled peptide PROTAC induced significantly greater anti-PD-L1 effects than inhibitor in human cervical cancer cells.Frontiers in immunology · 2023Article
- Antioxidant Properties and Aldehyde Reactivity of PD-L1 Targeted Aryl-Pyrazolone Anticancer Agents.Molecules (Basel, Switzerland) · 2022Article
- Computational Investigations on the Natural Small Molecule as an Inhibitor of Programmed Death Ligand 1 for Cancer Immunotherapy.Life (Basel, Switzerland) · 2022Article
- A Single Nucleotide Mixture Enhances the Antitumor Activity of Molecular-Targeted Drugs Against Hepatocellular Carcinoma.Frontiers in pharmacology · 2022Article
- Discovery of novel anti-tumor compounds targeting PARP-1 with induction of autophagy throughFrontiers in pharmacology · 2022Article
- Structure-based virtual screening for PDL1 dimerizers: Evaluating generic scoring functions.Current research in structural biology · 2022Review
- Small Molecule Agents Targeting PD-1 Checkpoint Pathway for Cancer Immunotherapy: Mechanisms of Action and Other Considerations for Their Advanced Development.Frontiers in immunology · 2022Review
- The roadmap towards cure of chronic hepatitis B virus infection.Journal of the Royal Society of New Zealand · 2022Review
- PD-L1 Inhibitors: Different Classes, Activities, and Mechanisms of Action.International journal of molecular sciences · 2021Article
Corrections and comments
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Authors and funding
7 authors.
Funding
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Abstract
Recently, small-molecule compounds have been reported to block the PD-1/PD-L1 interaction by inducing the dimerization of PD-L1. All these inhibitors had a common scaffold and interacted with the cavity formed by two PD-L1 monomers. This special interactive mode provided clues for the structure-based drug design, however, also showed limitations for the discovery of small-molecule inhibitors with new scaffolds. In this study, we revealed the structure-activity relationship of the current small-molecule inhibitors targeting dimerization of PD-L1 by predicting their binding and unbinding mechanism via conventional molecular dynamics and metadynamics simulation. During the binding process, the representative inhibitors (BMS-8 and BMS-1166) tended to have a more stable binding mode with one PD-L1 monomer than the other and the small-molecule inducing PD-L1 dimerization was further stabilized by the non-polar interaction of Ile54, Tyr56, Met115, Ala121, and Tyr123 on both monomers and the water bridges involved in
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