An in silico ADME/T and molecular docking studies of C-glycosyl flavones derived from Peperomia blanda (Jacq.) Kunth for the management of diabetes

The present in silico study was to compile the results of interaction between C-glucosyl flavone ligands from Peperomia blanda (vitexin, isovitexin, schaftoside, vicenin 2 and vicenin 3) and multi-diabetic proteins (-amylase, -glucosidase, GLUT1, DPP4, PTP1B). The sdf 3D formats of five bioactive C-glycosylated flavones were obtained from the PubChem database. The proteins were obtained from the Protein Data Bank. Protein preparation was performed using BIOVIA Discovery Studio 2021 Client 21.1. All ligands and proteins were converted to pdbqt format using Pyrx 0.8. Subsequently, docking was conducted using Pyrx 0.8. Molsoft, Molinspiration, and Swiss ADME were used to evaluate the ligand's properties and drug-likeness score. Five ligands of C-glycosylated flavones from Peperomia blanda, like vitexin, isovitexin, schaftoside, vicenin 2, and vicenin 3 are potent inhibitors of -amylase, -glucosidase, GLUT1, DPP4, PTP1B, their capacity is comparable with quercetin and other controls. Peperomia blanda is a potential herb for antidiabetic therapy due to its C-glucosylated flavone content. Moreover, C-glucosylated flavones can be considered significant compounds for antidiabetic therapy.