Study on the Antioxidants as Inhibitors of Digestive Enzymes Using Stereo-chemical Analysis

The interactions of digestive enzymes and polyphenolic compounds are complicated, and the mechanisms are not completely known so far. Polyphenolic extracts are reported as inhibiting digestive enzymes, and a few methods have been applied to describe these interactions. The present research focuses on polyphenolic compounds and their structural characteristics behind the inhibition of digestive enzymes.

The molecules were assessed for thermodynamic stability, reactivity, and polarization. Thermodynamic stability could be measured through optimized energy. Reactivity was measured through the dipole moments and may act as a good indicator of how the molecule may interact with surrounding particles in vivo. Lastly, electrostatic potential maps were used to visualize the polarization and assess the reactivity level of each molecule.

Molecular editing programs equipped with an auto-optimization feature, which determines the theoretical values of a certain structure’s atomic and biochemical properties, and Density Functional Theory (DFT) were used. These tools allow users to build virtually any molecule and optimize its geometry according to various force field options.