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

Qazi M S Jamal; Mughees U Siddiqui; Ali H Alharbi; Fahad Albejaidi; Salman Akhtar; Mohammad A Alzohairy; Mohammad A Kamal; Kavindra K Kesari

doi:10.2174/1381612826666200102142257

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

Curr Pharm Des. 2020;26(7):790-800. doi: 10.2174/1381612826666200102142257.

Authors

Qazi M S Jamal^{1

2}, Mughees U Siddiqui³, Ali H Alharbi¹, Fahad Albejaidi⁴, Salman Akhtar^{2

5

6}, Mohammad A Alzohairy⁷, Mohammad A Kamal^{2

8

9}, Kavindra K Kesari¹⁰

Affiliations

¹ Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah, Saudi Arabia.
² Novel Global Community Educational Foundation, NSW, Australia.
³ Department of Health Information Management, College of Applied Medical Sciences, Buraydah Colleges, Al- Qassim, Saudi Arabia.
⁴ Department of Health Administration, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah, Saudi Arabia.
⁵ Department of Bioengineering, Faculty of Engineering, Integral University, Lucknow, UP 226026, India.
⁶ Advanced Center of Bioengineering and Bioinformatics, Integral Information and Research Centre, Integral University, Lucknow, UP 226026, India.
⁷ Department of Medical Laboratory, College of Applied Medical Sciences, Qassim University, Al Qassim, Saudi Arabia.
⁸ King Fahd Medical Research Center, King Abdulaziz University, P.O.Box 80216, Jeddah 21589, Saudi Arabia.
⁹ Enzymoics, 7 Peterlee Place, Hebersham, NSW 2770, Australia.
¹⁰ Department of Applied Physics, Aalto University, Espoo, Finland.

PMID: 31894743
DOI: 10.2174/1381612826666200102142257

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: AChE; AD; Bacopa; BuChE; docking; inhibitors..

MeSH terms

Acetylcholinesterase
Alzheimer Disease* / drug therapy
Bacopa / chemistry*
Butyrylcholinesterase
Cholinesterase Inhibitors / pharmacology
Humans
Molecular Docking Simulation
Phytochemicals / pharmacology*

Substances

Cholinesterase Inhibitors
Phytochemicals
Acetylcholinesterase
Butyrylcholinesterase