Discovery of Small-Molecule PD-L1 Inhibitors via Virtual Screening and Their Immune-Mediated Anti-Tumor Effects.

ABSTRACT: Background/Objectives: Monoclonal antibodies targeting the PD-1/PD-L1 immune checkpoint have achieved clinical success but face drawbacks such as poor oral bioavailability, limited tumor penetration, and immune-related adverse events. Small-molecule inhibitors present a promising alternative that may overcome these challenges. Methods: Here, an integrated computational framework combining ligand-based pharmacophore modeling and structure-based molecular docking was utilized to screen a comprehensive library consisting of traditional Chinese medicine-derived compounds and clinically approved drugs. The binding affinity between identified candidate compounds and PD-L1 was quantitatively assessed using bio-layer interferometry (BLI). In vitro cytotoxicity assays were conducted o

SUBMITTER: Feng C 

PROVIDER: S-EPMC12388884 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature