Journal of Medicinal Plants (Sep 2020)
Molecular docking studies of some flavone analogues as α-Glucosidase inhibitors
Abstract
Background: High Blood glucose levels is one of the main problems in diabetes. α-glucosidase with decomposition of polysaccharides increases the absorption of carbohydrates from the intestine, resulting in blood glucose upsurge. Inhibition of this enzyme is one of the most important strategies for treatment of diabetes. Objective: The aim of this study was to investigate in silico inhibitory effect of flavones, found in fruit and plants, on the α-glucosidase activity. Methods: This is a descriptive-analytic approach. The structure of the flavone compounds and α-glucosidase downloaded from PubChem and PDB database respectively. Then physicochemical properties of flavone compounds were predicted by the Zink data base and Swiss ADME server. Finally, Molegro Virtual Docker 6.0 and Molecular Viewer Molegro 2.5 environments were used, to do molecular interaction among flavone compounds and the enzyme. Results: Physicochemical characteristics of investigated flavone compounds were desirable. As well all of the studied flavone compounds were able to inhibit the α-glucosidase. But among the studied compounds, luteolin and nobiletin had the lowest negative energy with 78.98 and 87.96 KJ/mole respectively, and therefore the most docking points than the miglitol (positive control). Conclusion: Examined flavone compounds in this study, mainly nobiletin, are particularly suitable because of their fine placement in the active site of the enzyme. So they have more inhibitory effect than other similar compounds. As a result, after some in vitro and in vivo, complementary studies on this compound, it is possible to distinguish it as a potent pharmaceutical inhibitor of α- glucosidase, to be used in diabetes treatment.
