4.7 Article

Molecular Modeling Studies on the Binding Mode of the PD-1/PD-L1 Complex Inhibitors

Journal

Publisher

MDPI
DOI: 10.3390/ijms20184654

Keywords

the PD-1/PD-L1 complex; protein-protein interactions; the PD-L1 protein; docking; ligand-protein interactions

Funding

  1. University of Nebraska at Omaha
  2. Ministry of Education Scholarship, Qassim University (Buraydah, Saudi Arabia)

Ask authors/readers for more resources

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.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.7
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available