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Current Pharmaceutical Design

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ISSN (Print): 1381-6128
ISSN (Online): 1873-4286

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Research Article

A Computational Study of Natural Compounds from Bacopa monnieri in the Treatment of Alzheimer's Disease

Author(s): Qazi M.S. Jamal*, Mughees U. Siddiqui, Ali H. Alharbi, Fahad Albejaidi, Salman Akhtar , Mohammad A. Alzohairy, Mohammad A. Kamal and Kavindra K. Kesari

Volume 26, Issue 7, 2020

Page: [790 - 800] Pages: 11

DOI: 10.2174/1381612826666200102142257

Price: $65

Abstract

Keeping in view the public health-related issues of Alzheimer's disease (AD), its unpredictable occurrence and progression indicate the needs for best treatment options. The present bioinformatics study explores the binding pattern and molecular interactions between human acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes with natural compounds from Bacopa monnieri. The docking analysis between natural compounds as a ligand and AChE, BuChE as a receptor was completed using MGL tools Autodock 4.2 module. The analysis of the hydrophobic interactions, inhibition constants, and hydrogen bonds may indicates that they play a significant role in finding out the interacting position at the active site. However, after analyzing the binding energy (ΔG), the documented data shows that bacoside X, bacoside A, 3-beta-D-glucosylstigmasterol and daucosterol could be good inhibitors in the inhibition of AChE and BuChE activities. Therefore, our study indicates that the inhibition constants of the aforesaid natural compounds of Bacopa can be utilized for the development of inhibitors.

Keywords: AD, Bacopa, AChE, BuChE, docking, inhibitors.

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