Volume 22, Issue 3 (9-2022)
ijdld 2022, 22(3): 145-154 |
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Shojaei Barjouei M, Norouzi S, Bernoos P, Mokhtari K, Asadzadeh A. Comparison of the Inhibitory Activity of Bioactive Compounds of Salvia Officinalis with Antidiabetic Drugs, Voglibose and Miglitol, In Suppression of Alpha-Glucosidase Enzyme by In Silico Method. ijdld 2022; 22 (3) :145-154
URL: http://ijdld.tums.ac.ir/article-1-6149-en.html
URL: http://ijdld.tums.ac.ir/article-1-6149-en.html
Masoumeh Shojaei Barjouei1 
, Somayeh Norouzi1 , Parsa Bernoos1 , Kimia Mokhtari1 , Azizeh Asadzadeh * 2
, Somayeh Norouzi1 , Parsa Bernoos1 , Kimia Mokhtari1 , Azizeh Asadzadeh * 2
1- Department of biology, faculty of science, Nour Danesh institute of higher education, Meymeh, Isfahan, Iran
2- Department of biology, faculty of science, Nour Danesh institute of higher education, Meymeh, Isfahan, Iran ,az.asadzadeh@yahoo.com
2- Department of biology, faculty of science, Nour Danesh institute of higher education, Meymeh, Isfahan, Iran ,
Abstract: (1364 Views)
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.
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.
Type of Study: Research |
Subject:
Special
Received: 2022/05/3 | Accepted: 2022/07/26 | Published: 2022/09/1
Received: 2022/05/3 | Accepted: 2022/07/26 | Published: 2022/09/1
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