The discovery of α-glucosidase inhibitors from Folium Mori using virtual screening and ligand fishing strategies

The discovery of α-glucosidase inhibitors is an important way to develop new drugs for the treatment of diabetes. In this study, virtual screening combined with ligand screening was used to search for potential inhibitors of α-glucosidase in Folium Mori. Firstly, compounds in Folium Mori database were screened based on pharmacophore model. The selected compounds were docked with α-glucosidase, and 14 compounds were finally selected. Then, by immobilizing α-glucosidase to MAF-7, 8 ligands were identified by UHPLC-Q-TOF-MS/MS from Folium Mori extract through a ligand fishing method. Combined with the molecular dynamics simulation, isoquercitrin and rutin were selected as potential inhibitors of α-glucosidase for further in vitro fluorescence quenching study. In this study, the method of virtual screening combined with ligand screening is proposed to provide a rapid, accurate and economical method for screening potential α-glucosidase inhibitors from natural products.