Identification and molecular docking study of sugarcane leaf‐derived compounds as potent dipeptidyl peptidase IV, α‐glucosidase, and α‐amylase inhibitors

Abstract BACKGROUND Dipeptidyl peptidase‐IV (DPP‐IV), α‐glucosidase, and α‐amylase play a prominent role in regulating postprandial blood sugar levels, which are regarded as key targets for the treatment of type 2 diabetes mellitus (T2DM). The present study aimed to characterize bioactive compounds as potent crucial sugar metabolism enzyme inhibitors from sugarcane leaves by virtual screening. In total, 41 sugarcane leaf‐derived compounds were used for the screening of multiple targets. Subsequently, the molecular mechanism and activity validation in vitro of the interaction between enzymes and compound were carried out. RESULTS Flavonoid compound schaftoside was identified by molecular simulation and showed significant DPP‐IV (0.1050 ± 1.22 mmol L −1 ), α‐glucosidase (0.078 ± 0.06 mmol L −1 ), and α‐amylase (0.3067 ± 0.35 mmol L −1 ) inhibitory effects. The residues ARG125 and TYR662 of DPP‐IV may play crucial roles in inhibiting the activity of DPP‐IV. Multiple hydrogen bonds and electrostatic interactions were exhibited between schaftoside and α‐glucosidase. Molecular modeling revealed that schaftoside displays strong binding with the catalytic triad (ASP197, ASP300, and GLU233) of α‐amylase. CONCLUSION Our findings demonstrate that schaftoside from sugarcane leaves might be an edible for T2DM treatment.” © 2023 Society of Chemical Industry.