In Silico Analysis and Docking Study of the Active Phytocompounds of Bacopa monnieri Against Alzheimer Disease

Year : 2024 | Volume : 13 | Issue : 02 | Page : 1 13
    By

    Anushka Sahu,

  1. Student, School of biotechnology, Devi Ahilya Vishwavidyalaya, University in indore, Madhya Pradesh, India

Abstract

Objective: Alzheimer’s is a neurodegenerative disease and is the cause of 60–70% of cases of dementia. It infected a million people worldwide. An effort was undertaken to explore the potential of natural compounds found in Bacopa monnieri, a plant renowned for its extensive medicinal properties in Indian Ayurveda, to combat the disease. This was achieved through molecular docking studies, evaluation of drug-likeness, and comprehensive ADME (absorption, distribution, metabolism, and excretion) analysis, along with toxicity predictions. Methods: The primary β-secretase protein was obtained from the PDB database. Ligands with weak binding affinity and molecules that could interfere with the docking process were excluded. Docking was then performed using the PyRx tool. The pharmacokinetic properties, including absorption, distribution, metabolism, and excretion (ADME), as well as the drug-likeness of the compounds, were assessed utilizing the Swiss-ADME and ChemAGG platforms. Results: Ramachandran plot analysis illustrates the statistical distribution of the backbone dihedral angles ϕ (phi) and ψ (psi), providing insights into the conformational preferences of the protein structure. Molecular docking studies identified that only one compound from Bacopa monnieri exhibits significant binding affinity, potentially inhibiting the β-secretase enzyme by preventing plaque formation. The ADMET analysis, along with drug-likeness and toxicity predictions, confirmed that ascorbic acid is both safe and possesses favorable drug-like characteristics. Conclusion: This study indicates that ascorbic acid demonstrates a specific binding affinity with the potential to inhibit the β-secretase enzyme. This suggests its potential role in therapeutic strategies for managing Alzheimer’s disease.

 

Keywords: Alzheimer’s disease (AD), β-secretase (BACE), Bacopa monnieri (BM), docking, 4ACU, amyloid

[This article belongs to Research & Reviews : Journal of Computational Biology ]

How to cite this article:
Anushka Sahu. In Silico Analysis and Docking Study of the Active Phytocompounds of Bacopa monnieri Against Alzheimer Disease. Research & Reviews : Journal of Computational Biology. 2024; 13(02):1-13.
How to cite this URL:
Anushka Sahu. In Silico Analysis and Docking Study of the Active Phytocompounds of Bacopa monnieri Against Alzheimer Disease. Research & Reviews : Journal of Computational Biology. 2024; 13(02):1-13. Available from: https://journals.stmjournals.com/rrjocb/article=2024/view=180787


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Regular Issue Subscription Original Research
Volume 13
Issue 02
Received 09/05/2024
Accepted 08/10/2024
Published 04/11/2024
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