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

Authors

Suliman Almahmoud, University of Nebraska Medical Center
Haizhen A. Zhong, University of Nebraska at OmahaFollow

Document Type

Article

Publication Date

9-19-2019

Publication Title

International Journal of Molecular Sciences

Volume

20

Issue

18

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.

Comments

© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

https://doi.org/10.3390/ijms20184654

Recommended Citation

Almahmoud, Suliman and Zhong, Haizhen A., "Molecular Modeling Studies on the Binding Mode of the PD-1/PD-L1 Complex Inhibitors" (2019). Chemistry Faculty Publications. 53.
https://digitalcommons.unomaha.edu/chemfacpub/53

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 License.