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.

• Authors: Ruotong Kan, Pengfei Ren, AXue Wu, Qingjuan Tang, Biao Kong, Changhu Xue
• Journal: Journal of the science of food and agriculture (J Sci Food Agric) Vol. 103 Issue 11 Pg. 5388-5400 (Aug 30 2023) ISSN: 1097-0010 [Electronic] England
• PMID: 37038045 (Publication Type: Journal Article, Review)
• Copyright: © 2023 Society of Chemical Industry.

Chemical References

• Hypoglycemic Agents
• alpha-Glucosidases
• Dipeptidyl-Peptidase IV Inhibitors
• Dipeptidyl Peptidase 4
• alpha-Amylases
• Glycoside Hydrolase Inhibitors

Topics

• Humans
• Hypoglycemic Agents (pharmacology, chemistry)
• alpha-Glucosidases (chemistry)
• Dipeptidyl-Peptidase IV Inhibitors (pharmacology, chemistry)
• Molecular Docking Simulation
• Diabetes Mellitus, Type 2 (drug therapy)
• Saccharum (metabolism)
• Dipeptidyl Peptidase 4 (chemistry)
• alpha-Amylases (chemistry)
• Plant Leaves (metabolism)
• Glycoside Hydrolase Inhibitors (chemistry)