Study on the oat peptide database and virtual screening of hypoglycemic activity.

To further study the active peptide molecules in oats that may exert a hypoglycemic function it was first investigated the oat peptides extracted and identified from the literature, constructed the cor responding oat peptide database, and screened the peptide database based on DPP4 proteins. Subse quently, 100 ns of molecular dynamics simulations were performed for each of the six peptides obtainei through the screening. The interaction information between different peptide molecules and DPP4 wa analyzed from the stable binding conformations after simulation, and the binding free energy of differen peptide molecules and DPP4 was calculated respectively. The results show that the peptide molecule obtained from the virtual screening can all stably bind to the DPP4 protein, and two of the peptide mole cules have relatively strong affinity for DPP4. The peptide molecules obtained here can serve as leai molecules for the subsequent design and modification of DPP4 inhibitors, and the oat peptide databas can also be used to study other biological functions of oat. [ABSTRACT FROM AUTHOR]