Evaluation of In Silico Anti-parkinson Potential of β-asarone

Author(s): Meenakshi Gupta, Kamal Kant, Ruchika Sharma, Anoop Kumar*

Journal Name: Central Nervous System Agents in Medicinal Chemistry
(Formerly Current Medicinal Chemistry - Central Nervous System Agents)

Volume 18 , Issue 2 , 2018

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Graphical Abstract:


Introduction: Parkinson’s disease is affecting millions of people worldwide. The prevalence of Parkinson’s disease is 0.3% globally, rising to 1% in more than 60 years of age and 4% in more than 80 years of age and the figures are thought to be doubled by 2030. Thus, there is a great need to identify novel therapeutic strategies or candidate drug molecule which can rescue neuronal degeneration. β -asarone has the potential to act as a neuroprotective agent but regarding its role in Parkinson’s disease, very few reports are available. Thus, this study was undertaken to unlock the potential of β-asarone against Parkinson’s disease.

Material and Methods: The Absorption, Distribution, Metabolism, and Excretion (ADME) analysis has been done by using Swiss ADME Predictor. The interactions of β-asarone with dopaminergic receptors were investigated by Glide Program 5.0. The crystal structures of dopamine receptors were retrieved from Research Collaboratory for Structural Bioinformatics- Protein Data Bank (RCSB-PDB). The structure of β-asarone was drawn in Chem Draw Ultra 7.0.1. Finally, the toxicity of β-asarone has been predicted by using online web-servers like Lazar and Protox.

Results and Discussion: The ADME data of current investigation has shown good oral bioavailability of β-asarone. It also showed a good binding affinity towards dopaminergic receptors. Further, it was found to be interacting through hydrogen bond with different amino acid residues of D2 and D3 receptors. However, β-asarone was predicted to be toxic in various species of rodents, as per the results of toxicity online web servers.

Conclusion: Based on the current finding from ADME and docking studies, these preliminary results may act as effective precursor tool for the development of β-asarone as a promising anti-Parkinson agent. However, furthermore experimental validation using in-vitro & in-vivo studies is needed to explore their therapeutic andtoxic effects.

Keywords: ADME, dopamine receptors, molecular docking, parkinson's disease, toxicity, β-asarone.

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Article Details

Year: 2018
Published on: 18 July, 2018
Page: [128 - 135]
Pages: 8
DOI: 10.2174/1871524918666180416153742
Price: $65

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