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Madeswaran Arumugam, Ravi Nivetha, Mohan Bhargav, Menon Lakshmi


In a continuing effort to develop multitargeted compounds as potential treatment agents against Alzheimer's disease (AD), a certain commercially available flavonoids were evaluated against crystal structure of beta-secretase enzyme using in silico docking studies. In this perspective, flavonoids like apigenin, galangin, gallocatechol, genistein, luteolin, myricetin, and theaflavin were selected. AutoDock 4.2 software was used for the in-silico docking studies which possess the principle of Lamarckian genetic algorithm. In the docking evaluation parameters, binding energy, inhibition constant and intermolecular energy were considered as vital parameters of the ligand against the target. The above-mentioned flavonoids were exhibited binding energy values between -8.69 kcal/mol and -5.01 kcal/mol and inhibition constant values were 427.78 nM to 211.74 µM. Inhibition constant values were coincided with the binding energy. The intermolecular energy of the selected flavonoids was in the range of -9.88 kcal/mol to -6.21 kcal/mol. In the selected flavonoids, galangin showed excellent binding interactions against beta-secretase enzyme because of its structural properties. These molecular docking analyses could lead to the further development of galangin as a potent beta-secretase inhibitor in the management of Alzheimer’s disease.


Keywords: Flavonoids, beta-secretase, binding energy, inhibition constant, intermolecular energy


Cite this Article

Arumugam Madeswaran, Ravi Nivetha, Mohan Bhargav, Menon Lakshmi. In Silico Evaluation of Inhibitory Potential of Some Commercially Available Flavonoids against Beta-Secretase in the Management of Alzhiemer’s Disease. Research & Reviews: A Journal of Drug Design & Discovery. 2019; 6(2): 30–35p.


Flavonoids, beta-secretase, binding energy, inhibition constant, intermolecular energy

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