In Silico Tau Protein Kinase I Inhibitory Activity of Some Commercially Available Flavonoids

Abstract

Molecular docking is a frequently used tool in computer-aided structure-based rational drug design. Flavonoids are a group of natural products which exhibits various biological and pharmacological activities. The primary objective of this study was to investigate the tau protein kinase I inhibitory activity of flavonoids using in silico docking studies. Memantine, a known neuro-receptor antagonist is currently used in the treatment of Alzheimer’s disease (AD). 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 −6.98 to −5.95 kcal/mol when compared with that of the standard (−5.89 kcal/mol). Inhibition constant (7.65 to 43.64 µM) and intermolecular energy (−8.47 to −7.15 kcal/mol) of the flavonoids also coincide with the binding energy. All the selected flavonoids contributed tau protein kinase I inhibitory activity because of its structural properties. These molecular docking analyses could lead to the further development of potent tau protein kinase I inhibitors for the treatment of AD. Further investigations on the above compounds and in vivo studies are necessary to develop potential chemical entities for the prevention and treatment of AD.

Keywords: Alzheimer’s Disease, Flavonoids, Binding Energy, Inhibition Constant, Intermolecular Energy

Cite this Article:

Madeswaran A, Asokkumar K. In silico tau protein kinase I inhibitory activity of some commercially available flavonoids. Research & Reviews: A Journal of Drug Design & Discovery. 2015. 2(1): 6–12p.