Abstract

The four recently described isoflavones, derrisrobustones A-D, and eight known isoflavones extracted from Derris robusta (DC.) Benth. (Leguminosae) were identified as potential isoflavones for α-glucosidase inhibitory activity. However, the inhibitory ability of each isoflavone was quite different and the structural and dynamical properties of the isoflavones in the binding with α-glucosidase have not been studied. In this study, the molecular dynamics (MD) simulation and the molecular mechanics generalized Born surface area (MM/GBSA) methods were applied to gain insight into isoflavones bound with the α-glucosidase active site. The results found that the isoflavones with a hydroxy substituent could be stabilized in the α-glucosidase active site with low values of the binding free energy, especially derrisrobustone D and derrubone. The isoflavones, except for derrubone, were bound with α-glucosidase by means of electrostatic force effectively.