ArticleRSC advances2019
Computational analysis of hot spots and binding mechanism in the PD-1/PD-L1 interaction.
Article in RSC advances, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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Who cites it
8 citing papers in PubMed, 28 citations in OpenAlex.
- The impact of PD-1 mutations on pembrolizumab binding: insights from molecular dynamics and MM-GBSA analysis.Scientific reports · 2026Article
- Integrative transcriptomic and structural modeling reveal CASP1, TLR3, PYCARD, and CD274 as immune-modulatory drivers in breast cancer.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Nanomaterial-based strategies overcome PD-1 related intrinsic immune resistance.Cancer drug resistance (Alhambra, Calif.) · 2026Review
- A Comprehensive Computational Insight into the PD-L1 Binding to PD-1 and Small Molecules.Pharmaceuticals (Basel, Switzerland) · 2024Review
- Mutational Effect of Some Major COVID-19 Variants on Binding of the S Protein to ACE2.Biomolecules · 2022Article
- 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
- Molecular Mechanism of Small-Molecule Inhibitors in Blocking the PD-1/PD-L1 Pathway through PD-L1 Dimerization.International journal of molecular sciences · 2021Article
- Advances in Molecular Dynamics Simulations and Enhanced Sampling Methods for the Study of Protein Systems.International journal of molecular sciences · 2020Review
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Programmed cell death protein-1 (PD-1) is an important immunological checkpoint and plays a vital role in maintaining the peripheral tolerance of the human body by interacting with its ligand PD-L1. The overexpression of PD-L1 in tumor cells induces local immune suppression and helps the tumor cells to evade the endogenous anti-tumor immunity. Developing monoclonal antibodies against the PD-1/PD-L1 protein-protein interaction to block the PD-1/PD-L1 signaling pathway has demonstrated superior anti-tumor efficacy in a variety of solid tumors and has made a profound impact on the field of cancer immunotherapy in recent years. Although the X-ray crystal structure of the PD-1/PD-L1 complex has been solved, the detailed binding mechanism of the PD-1/PD-L1 interaction is not fully understood from a theoretical point of view. In this study, we performed computational alanine scanning on the PD-1/PD-L1 complex to quantitatively identify the hot spots in the PD-1/PD-L1 interaction and characterize its binding mechanisms at the atomic level. To the best of our knowledge, this is the first time that theoretical calculations have been used to systematically and quantitatively predict the hot spots in the PD-1/PD-L1 interaction. We hope that the predicted hot spots and the energy profile of the PD-1/PD-L1 interaction presented in this work can provide guidance for the design of peptide and small molecule drugs targeting PD-1 or PD-L1.
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Registered trials
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.