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Abstract

Computational Drug Discovery of Potential Aldose Reductase Inhibitors Using in silicoStudies

The objective of the current study was to investigate the aldose reductase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like 4-methyl esculatin, silbinin, taxifolin, and wogonin 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. The results showed that, the selected flavonoids showed binding energy ranging between -10.60 kcal/mol to -7.17 kcal/mol when compared with that of the standard (-8.73 kcal/mol). Inhibition constant (16.94 nM to 5.51 μM) and intermolecular energy (-12.99 kcal/mol to -8.37 kcal/mol) of the flavonoids also coincide with the binding energy. In the selected flavonoids, silbinin and taxifolin were contributed better aldose reductase inhibitory activity than the standard because of its structural properties. These molecular docking analyses could lead to the further development of potent aldose reductase inhibitors for the treatment of diabetes.


Author(s): Arumugam Madeswaran, Muthuswamy Umamaheswari, Kuppusamy Asokkumar, Thirumalaisamy Sivashanmugam, Varadharajan Subhadradevi, Puliyath Jagannath

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