Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2017 Vol: 9 Issue: 4

Comparative Molecular Docking Study of Phytoconstituents Identified in Morinda Citrifolia Linn on Acetylcholinesterase and Butyrylcholinesterase


Alzheimer's disease (AD) or Senile Dementia of the Alzheimer Type (SDAT) is an irreversible but progressive neurodegenerative disorder caused by the loss of neurons and synapses in the cerebral cortex and certain sub-cortical regions. ChEs in vertebrates have been classified into two types, acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), on the basis of distinct substrate specificities and inhibitor sensitivities which serves as enzyme targets for AD. The search can be focused on plant natural products that may offer treatment for AD than currently used drugs. As an attempt to identify such natural alternates with cholinomimetic and neuroprotective activities, a set of 22 compounds identified from Morinda citrifolia fruit juice was docked against human acetylcholinesterase (PDB ID:1B41) / butyrylcholinesterase (PDB ID: 2PM8) enzymes retrieved from protein data bank using Molegro Virtual Docker (MVD). Among the compounds analysed, five compounds, namely, (+)-3,3'-bisdemethyltanegool ,3,3'-bisdemethylpinoresinol,(-)-pinoresinol, isoamericanoic acid A, quercetin are docked with a MolDock score of -124.227, -115.403, -107.812, -106.993, -106.634 respectively for AChE and (+)-3,3'-bisdemethyltanegool, (-)-pinoresinol, americanin A, Deacetylasperuloside, 3,3'-bisdemethylpinoresinol are docked with a MolDock score -132.26, -126.487, -115.81, -114.994, -109.8 respectively for BChE and all these phytoconstituents satisfies Lipinski’s rule of ‘5’ for drug likeliness property. The compounds were identified as potent and selective inhibitors of AChE/BChE compared to currently available drug molecules, tacrine, rivastigmine and huperazine A which showed inhibitory activity for AChE (MolDock score was -69.7799, -95.5779 and -72.1161) and for BChE (MolDock score was -70.3026, -91.32 and -68.5103). These phytoconstituents from M. citrifolia may serve as potential lead compound for developing new anti- alzheimer drug.

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