A Comprehensive Computational Insight into the PD-L1 Binding to PD-1 and Small Molecules.

ABSTRACT: Immunotherapy has marked a revolution in cancer therapy. The most extensively studied target in this field is represented by the protein-protein interaction between PD-1 and its ligand, PD-L1. The promising results obtained with the clinical use of monoclonal antibodies (mAbs) directed against both PD-1 and PD-L1 have prompted the search for small-molecule binders capable of disrupting the protein-protein contact and overcoming the limitations presented by mAbs. The disclosure of the first X-ray complexes of PD-L1 with BMS ligands showed the protein in dimeric form, with the ligand in a symmetrical hydrophobic tunnel. These findings paved the way for the discovery of new ligands. To this end, and to understand the binding mechanism of small molecules to PD-L1 along with the dimerization pr

SUBMITTER: Fantacuzzi M 

PROVIDER: S-EPMC10974325 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature