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In silico Evaluation of α-Amylase Inhibitory Activity of Some Commercially Available Flavonoids

Arumugam Madeswaran, Kuppusamy Asokkumar, Muthuswamy Umamaheswari, Thirumalaisamy Sivashanmugam, Varadharajan Subhadradevi, Puliyath Jagannath

Abstract


Diabetes has become a leading killer disease in recent years. Diabetes mellitus is a metabolic disorder characterized by hyperglycemia resulting from defects in insulin secretion, insulin action or both. The primary objective of this study was to investigate the α-amylase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like apigenin, baicalin, fisetin, scopoletin and wogonin were selected. Acarbose, a known α-amylase inhibitor was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. The results showed that all the selected flavonoids showed binding energy ranging between -6.84 kcal/mol to -5.36 kcal/mol when compared with that of the standard (-2.94 kcal/mol). Inhibition constant (9.71 μM to 116.96 μM) and intermolecular energy (-8.03 kcal/mol to -5.96 kcal/mol) of the flavonoids also coincide with the binding energy. All the selected flavonoids showed excellent α-amylase inhibitory activity when compared with the standard because of their structural properties. The α-amylase inhibitory activity of the selected flavonoids was in order of baicalin>apigenin>fisetin>wogonin>scopoletin. These molecular docking analyses could lead to the further development of potential α-amylase inhibitors for the treatment of diabetes.


Keywords: Acarbose, Diabetes, Binding energy, Inhibition constant, Intermolecular energy


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