The current study employs in vitro research and computational techniques to investigate the antidiabetic effect of Selenicereus Undatus also known as Dragon fruit. Using molecular docking techniques like PYRX, Bio via discovery studio, and PYMOL, the binding affinities and interaction patterns of ligands were assessed against four T2DM target proteins: alpha amylase, inhibitors of sodium-glucose Cotransporter 2, dipeptidyl peptidase-IV, and PPAR gamma. A total of 22 ligands were docked against these Target proteins. Ligands were selected based on their adherence to Lipinski’s rule of five and good ADMET profiling. Molecular docking studies revealed that paeoniflorin shows significant binding energy with (-9.2 kcal mol−1) α-Amylase and (11 kcal mol1) SGLT2 protein, glycitin with (-9.1 kcal mol−1) PPAR-γ protein, and lithospermic acid with (- 9.3 kcal mol−1) DPP4. The In- vitro studies for DPP4 inhibition were conducted using an aqueous extract of Selenicereus undatus produced by maceration. The DPP4 inhibition assay results shows that significant inhibition of controlling hyperglycemia at 100mg/ml thus proving its dose dependent manner. This research investigation focuses the Dragon fruit’s promise as an antidiabetic candidate.

Keywords: Diabetes, Selenicereus Undatus, drug-likeness, ADMET, Molecular docking, DPP-4 assay