fig3

Figure 3. The interaction mechanism of the key active components of RS-EVLP and target proteins, including molecular docking, molecular dynamics simulation, and SPR validation. (A-D) Molecular docking patterns of procyanidins and luteolin with the key binding sites of MITF and TRP-1 proteins, respectively; (E) RMSD of proteins during simulation of protein-ligand complexes over time; (F) RMSF of the protein-ligand complex simulation process over time; (G) RA curve of proteins during protein-ligand complex simulation vs. time; (H) SASA curve of proteins during protein-ligand complex simulation vs. time; (I) Number of hydrogen bonds curve during protein-ligand complex simulation vs. time; (J) SPR binding kinetics curves of procyanidins, luteolin, and MITF and TRP-1 proteins. RA: Radius of gyration; RMSD: root mean square deviation; RMSF: root mean square fluctuation; RS-EVLP: rose-derived extracellular vesicle-like particles; SASA: solvent-accessible surface area; SPR: surface plasmon resonance; MITF: microphthalmia-associated transcription factor; TRP-1: tyrosinase-related protein 1.