Molecular Insight into Binding Behavior of Caffeine with Lactoferrin: Spectroscopic, Molecular Docking, and Simulation Study

The majority of bioactive substances in the human diet come from polyphenols. Here, we use spectroscopy, molecular docking, dynamics simulations, and vitro digestion to look at relationship between caffeine (CAF) bovine lactoferrin (BLF). correlation analysis CAF-BLF fluorescence quenching process revealed that reaction was spontaneous may have been static. predominant intrinsic binding forces were hydrogen bonds van der Waals forces, which also supported by docking simulations. Through fourier infrared circular dichroism spectroscopy experiments, it found CAF changed secondary structure BLF might bind hydrophobic amino acids BLF. Compared with BLF, showed inhibitory effects on simulated digestion. It will be helpful better understand interaction provide basis for development innovative dairy products.