Molecular dynamics simulations of hydrogen-bonded network structures of polybenzoxazines in the gas phase and aqueous solution.

The crucial role of the amine functional group at the Mannich bridge of polybenzoxazines (PBZs) has been reported to be responsible for their hydrogen-bonded network structures. However, they have not been thoroughly studied in an aqueous solution and at the atomistic level. In this study, molecular dynamics simulations were applied to investigate the formation of hydrogen bond interactions of PBZs prepared from bisphenol A/methylamine (m-PBZ), bisphenol A/aniline-based (a-PBZ), and bisphenol A/2-(methylamino)ethylamine (e-PBZ).

The potentiality of isoflavones from (DC.) Benth. against α-glucosidase.

The four recently described isoflavones, derrisrobustones A-D, and eight known isoflavones extracted from (DC.) Benth. (Leguminosae) were identified as potential isoflavones for α-glucosidase inhibitory activity.