ArticleInternational journal of molecular sciences2019
Molecular Modeling Studies on the Binding Mode of the PD-1/PD-L1 Complex Inhibitors.
Article in International journal of molecular sciences, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
What it found
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Who cites it
20 citing papers in PubMed.
- The lipid-metabolic enzyme HSD17B12 drives lysosomal degradation of PD-L1 potentiating anti-tumor immunity in a mouse model.PLoS biology · 2026Article
- Article
- Computational Approach for the Development of pH-Selective PD-1/PD-L1 Signaling Pathway Inhibition in Fight with Cancer.Cancers · 2024Article
- 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
- Structural Insights of PD-1/PD-L1 Axis: AnCurrent protein & peptide science · 2024Article
- Unlocking Benzosampangine's Potential: A Computational Approach to Investigating, Its Role as a PD-L1 Inhibitor in Tumor Immune Evasion via Molecular Docking, Dynamic Simulation, and ADMET Profiling.Bioinformatics and biology insights · 2024Article
- Unlocking New Avenues in Breast Cancer Treatment: The Synergy of Kinase Inhibitors and Immunotherapy.Cancers · 2023Review
- Article
- High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases.Molecular diversity · 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
- In vitro characterization of immune modulating drug-eluting immunobeads towards transarterial embolization in cancer.Scientific reports · 2022Article
- Article
- Molecular Modeling of Allosteric Site of Isoform-Specific Inhibition of the Peroxisome Proliferator-Activated Receptor PPARγ.Biomolecules · 2022Article
- Machine-Learning Guided Discovery of Bioactive Inhibitors of PD1-PDL1 Interaction.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Inhibitory Immune Checkpoint Receptors and Ligands as Prognostic Biomarkers in COVID-19 Patients.Frontiers in immunology · 2022Review
- Molecular Mechanism of Food-Derived Polyphenols on PD-L1 Dimerization: A Molecular Dynamics Simulation Study.International journal of molecular sciences · 2021Article
- Discovery of Novel Small-Molecule Inhibitors of PD-1/PD-L1 Interaction via Structural Simplification Strategy.Molecules (Basel, Switzerland) · 2021Article
- Molecular Mechanism of Small-Molecule Inhibitors in Blocking the PD-1/PD-L1 Pathway through PD-L1 Dimerization.International journal of molecular sciences · 2021Article
- Molecular dynamics of the immune checkpoint programmed cell death protein I, PD-1: conformational changes of the BC-loop upon binding of the ligand PD-L1 and the monoclonal antibody nivolumab.BMC bioinformatics · 2020Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The programmed cell death protein 1 (PD-1)/programmed cell death ligand 1 (PD-L1) is an immune checkpoint (ICP) overexpressed in various types of tumors; thus, it has been considered as an important target for cancer therapy. To determine important residues for ligand binding, we applied molecular docking studies to PD-1/PD-L1 complex inhibitors against the PD-L1 protein. Our data revealed that the residues Tyr56, Asp122, and Lys124 play critical roles in ligand binding to the PD-L1 protein and they could be used to design ligands that are active against the PD-1/PD-L1 complex. The formation of H-bonds with Arg125 of the PD-L1 protein may enhance the potency of the PD-1/PD-L1 binding.
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Registered trials
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