Masoumeh Shojaei Barjouei, Somayeh Norouzi, Parsa Bernoos, Kimia Mokhtari, Azizeh Asadzadeh,
Volume 22, Issue 3 (9-2022)
Abstract
Background: Diabetes mellitus is a group of metabolic disorders that are associated with elevated blood glucose levels due to impaired insulin secretion, insulin function, or both. alpha-glucosidase is a key enzyme in hydrolyzing carbohydrates and raising blood sugar levels. This study aimed to investigate the bioinformatics of inhibition of the alpha-glucosidase enzyme by the main constituents of Salvia officinalis.
Methods: This research was done by descriptive-analytical method. To study how the compounds interact and the amount of binding energy in the active site of the enzyme, the three-dimensional structure of the compounds and proteins were obtained from PubChem and PDB database, respectively. After energy optimization by Hyperchem software, docking studies were performed by AutoDock 4.2 software and the Swiss ADME server was used to obtain Lipinski parameters and physical and chemical properties of the compounds.
Results: The studied compounds were similar to the two positive control compounds, Voglibose and miglitol, in terms of binding energy and how they interact. The best docking results are related to the camphor . In fact, this compound with the most negative binding energy level (-3.95 Kcal / mol) has a greater tendency to bind to key amino acids in the active site of the alpha glucosidase enzyme.
Conclusion: Due to the appropriate interactions of Salvia officinalis.compounds with enzymes, after confirming the results in vitro and in vivo, this plant can be used as a suitable drug candidate in the treatment of diabetes.
