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

Research output: Contribution to journalArticleScientificpeer-review

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.

Original languageEnglish
Pages (from-to)790-800
Number of pages11
JournalCURRENT PHARMACEUTICAL DESIGN
Volume26
Issue number7
DOIs
Publication statusPublished - 2020
MoE publication typeA1 Journal article-refereed

Keywords

  • AChE
  • AD
  • Bacopa
  • BuChE
  • docking
  • inhibitors.

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