Computational identification and evaluation of novel PD-L1 inhibitors for cancer immunotherapy.

ABSTRACT: Antibody-based therapies targeting the PD-1/PD-L1 pathway have shown promise in anticancer immunotherapy; however, challenges such as high cost, immunogenicity, and limited penetration highlight the need for small-molecule inhibitors. To find new inhibitors, this study used the ligand found in PD-L1 (PDB ID: 7DY7) as a reference for virtual screening. The co-crystallized HOU inhibitor and selected ligands binding to the PD-L1 active site were assessed using Maestro 12.5 molecular docking and molecular dynamics (MD) simulations. The top ligands were evaluated for pharmacokinetics through ADMET profiling and chemical stability using Density Functional Theory (DFT). With a docking score of - 8.512 kcal/mol, Lig_1 demonstrated the greatest binding, establishing hydrogen bonds with the importan

SUBMITTER: Manzoor H 

PROVIDER: S-EPMC12485016 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature