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

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Author(s): Qazi Mohammad Sajid Jamal*, Mughees Uddin Siddiqui, Ali H Alharbi, Fahad Albejaidi, Salman Akhtar, Mohammad A Alzohairy, Mohammad A Kamal, Kavindra Kumar Kesari.

Journal Name: Current Pharmaceutical Design


Keeping in view the public health related issues of Alzheimer's disease (AD), its unpredictable occurrence and progression indicate the need towards 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 interaction, inhibition constants, and Hydrogen bonds indicates that they play significant role to find out the interacting position at the active site. However, after analyzing the binding energy (∆G), 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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(E-pub Ahead of Print)
DOI: 10.2174/1381612826666200102142257
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