Molecular Modeling Studies on the Binding Mode of the PD-1/PD-L1 Complex Inhibitors
| Autor: | Haizhen A. Zhong, Suliman Almahmoud |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Molecular model
the PD-L1 protein Programmed Cell Death 1 Receptor Cancer therapy protein–protein interactions Catalysis Article B7-H1 Antigen Protein–protein interaction Programmed cell death ligand 1 lcsh:Chemistry Inorganic Chemistry Programmed cell death 1 PD-L1 Humans Physical and Theoretical Chemistry lcsh:QH301-705.5 Molecular Biology the PD-1/PD-L1 complex Spectroscopy biology Chemistry Organic Chemistry General Medicine Immune checkpoint Computer Science Applications Molecular Docking Simulation lcsh:Biology (General) lcsh:QD1-999 Biochemistry Docking (molecular) Multiprotein Complexes docking biology.protein ligand–protein interactions |
| Zdroj: | International Journal of Molecular Sciences Volume 20 Issue 18 International Journal of Molecular Sciences, Vol 20, Iss 18, p 4654 (2019) |
| ISSN: | 1422-0067 |
| DOI: | 10.3390/ijms20184654 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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