Insights into the inhibitory activity and mechanism of action of flavonoids from the stems and branches of Acer mono Maxim. against α-glucosidase via kinetic analysis, molecular docking, and molecular dynamics simulations

Abstract

Acer mono Maxim. (mono maple), a deciduous tree found in temperate regions, has been reported to have a variety of pharmacological properties, including antioxidant, hepatoprotective, and osteoclastogenesis-inhibitory effects. However, the potential mechanism by which secondary metabolites inhibit α-glucosidase activity has not been investigated. In this study, 12 flavonoids (1−12) were isolated from the stems and branches of A. mono Maxim. and structurally elucidated using modern spectroscopic techniques. The inhibitory activity and mechanism of action of the isolated flavonoids against α-glucosidase were studied through in vitro assays, enzyme kinetic analysis, molecular docking, and molecular dynamics simulations. Among all test compounds, two dimeric flavan-3-ols (1 and 2) exhibited strong α-glucosidase inhibitory effect, with IC50 values of 49.69 and 48.80 µM, respectively, and showed non-competitive inhibition of α-glucosidase. The findings observed from in vitro and in silico studies suggests that two active compounds, 1 and 2, may be appropriate for future research into the development of new α-glucosidase inhibitors.