In Silico Investigation of Flavanone Compounds\' Inhibitory Effects on Alpha-Amylase Enzyme and Predicting their Inhibitory Role in Diabetes Progression

Abstract

Background & Objective: Diabetes is one of the most common metabolic disorders. Alpha-amylase plays an important role in the development of diabetes by breaking down polysaccharide. Therefore, the search for natural inhibitor for α-amylase is of particular importance. Therefore, the aim of this study was to investigate the inhibitory effect of flavanone compounds on α-amylase enzyme by bioinformatics method. Material & Methods: This study was performed in the computer environment (Bioinformatics). For this purpose, the structure of flavanone compounds and α-amylase was downloaded from PubChem & Protein Data Ban database, respectively. Then, the drug-like parameter and physicochemical properties of flavanone compounds were investigated by Zink database and the Swiss ADME server, respectively. Then, in order to interact the compounds with α-amylase, one molecular docking software AutoDock Tools 6.0 was used. Finally, the results were analyzed using Discovery Studio 3.5. Results: The results showed that among the selected flavanone, naringenin compound was more desirable in terms of drug-like and physicochemical properties. Also, the result of molecular docking showed that the naringenin compound with a binding energy of -4.9 kcal/mol had the highest inhibitory effect on the α-amylase. Conclusion: From this study, it can be calculated that naringenin compound shows more inhibitory ability due to its proper placement in the active site of α-amylase enzyme and interaction of key amino acids. By further investigation of this natural compound in In vivo & In vitro, it can be used as a natural inhibitor for the inhibition of α-amylase and the prevention of diabetes.

Keywords

• alpha- amylase
• flavanone compounds
• diabete
• molecular docking