Screening of Alpha-Glucosidase and Alpha-Amylase Inhibitors in the Descurainia Sophia Flower by Molecular Docking to Prevention the Progression of Diabetes

Alpha-amylase and alpha-glucosidase enzymes raise blood glucose levels by breaking down complex polysaccharide units into absorbable monosaccharide units. The aim of this study was to investigate the inhibitory effect of compounds extracted from Descurainia sophia flowers on the activity of alpha-amylase and alpha-glucosidase enzymes in silico.

This study was performed using descriptive-analytical method. For this purpose, first the compounds extracted from Descurainia sophia flower in the previous study were taken from PubChem databases and then the files related to alpha-amylase and alpha-glucosidase enzymes were obtained from PDB database. The Lipinsky rules and physicochemical properties of the compounds were then predicted by the Zink database and the Swiss ADME server, respectively. Finally, Molegro Virtual Docker 6.0 and Molegro Molecular Viewer 2.5 were used to perform molecular docking tasks.

The results showed that most of the compounds present in D.sophia flower had favorable physicochemical properties, and these compounds inhibited α-amylase and α-glucosidase enzymes. But among these compounds, the Valtrate composition with -83.45 kJ/mol had the most inhibitory effect on the α-amylase enzyme. Similarly, Palatinol and Valtrate compounds had the highest inhibitory effect on the α-glucosidase enzyme with -122.19 and -152.88 kJ/ mol, respectively.

From the results of this descriptive-analytic study, it can be concluded that the combination of Valtrate due to the appropriate filled in activat site of α-glucosidase and α-amylase enzymes was more effective than the other compounds in D.sophia flower.