Bio-Functional Characterization of Buckwheat: Phytochemical Fingerprinting, Antidiabetic, Anti-Urease, and Molecular Dynamics Simulation Insights

Abstract

A highland buckwheat (Fagopyrum esculentum) was characterized by proximate analysis, HRMS-based phytochemical fingerprinting, in vitro enzyme assays, molecular simulations, and muscle-cell functional tests. The seed showed high protein (14.01%) and energy (4011 kcal·kg−1) values, and HRMS revealed a polyphenol-rich profile (including gallic acid, quercetin, kaempferol, and orientin). The methanol extract inhibited urease and α-glucosidase with IC50 values of 5.79 ± 0.15 µg/mL and 11.67 ± 0.10 µg/mL, respectively, while molecular docking and 100-ns MD simulations supported stable interactions of key phenolics with both enzyme targets. In L6 myotubes, the extract produced a concentration-dependent, significant (p<0.05) increase in glucose uptake and GLUT4 translocation, with effects pronounced at 40 µg/mL. Overall, the seed combines high nutritional value with a polyphenol-rich chemical profile and measurable in vitro bioactivities, notably enzyme inhibition and stimulation of glucose uptake that are consistent with potential bio-functional effects. © 2026 Wiley-VCH GmbH.