A Comparative Molecular Dynamics Study of Food-Derived Compounds as PD-L1 Inhibitors: Insights Across Six Flavonoid Subgroups.

ABSTRACT: In this study, we investigated the inhibitory potential of 60 flavonoids from six distinct subgroups on the programmed cell death ligand 1 (PD-L1) dimer through molecular docking and dynamics simulations. Using AutoDock Vina for docking, the binding poses and affinities were evaluated, revealing an average binding affinity of -8.5 kcal/mol for the flavonoids. Among them, ginkgetin exhibited the highest binding free energy of -46.73 kcal/mol, indicating a strong interaction with PD-L1, while diosmin followed closely, with -44.96 kcal/mol. Molecular dynamics simulations were used to further elucidate the dynamic interactions and stability of the flavonoid-PD-L1 complexes, with the analyses showing minimal root mean square deviation (RMSD) and favorable root mean square fluctuation (RMSF) pro

SUBMITTER: Jiang D 

PROVIDER: S-EPMC11858612 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature