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KMID : 1200820120120020157
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Oriental Pharmacy and Experimental Medicine
2012 Volume.12 No. 2 p.157 ~ p.161
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Discovery of potential aldose reductase inhibitors using in silico docking studies
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Madeswaran Arumugam
Umamaheswari Muthuswamy
Asokkumar Kuppusamy
Sivashanmugam Thirumalaisamy
Subhadradevi Varadharajan
Jagannath Puliyath
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Abstract
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The primary objective of this study was to investigate the aldose reductase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like Apigenin, Baicalin, Daidzein, Epigallocatechin, Galangin, Genistein, Hesperitin, Naringenin, and Scopoletin were selected. Epalrestat, a known aldose reductase inhibitor was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. In the docking studies, three important parameters like binding energy, inhibition constant and intermolecular energy were determined. The results showed that all the selected flavonoids showed binding energy ranging between ?9.91 kcal/mol to ?7.52 kcal/mol when compared with that of the standard (?8.73 kcal/mol). Intermolecular energy (?11.40 kcal/mol to ?8.71 kcal/mol) and inhibition constant (54.78 nM to 3.10 μM) of the flavonoids also coincide with the binding energy. All the selected flavonoids contributed aldose reductase inhibitory activity because of its functional groups. These molecular docking analyses could lead to the further development of potent aldose reductase inhibitors for the treatment of diabetes.
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KEYWORD
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Flavonoids, Aldose reductase, Binding energy, Inhibition constant, Intermolecular energy
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