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Assessing Inhibitory potential of natural compounds against BACE1 in Alzheimer's disease: A molecular docking and molecular dynamics simulation approach

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Title Assessing Inhibitory potential of natural compounds against BACE1 in Alzheimer's disease: A molecular docking and molecular dynamics simulation approach
 
Creator Goel, Sachin
Kumar, Yatender
 
Subject Alzheimer's disease
BACE1
In silico analysis
Molecular docking
Virtual screening
 
Description 345-353
10% of people over 65 are affected by Alzheimer's disease (AD), worldwide health issue. It is believed that genetic,
cellular, and multifactor pathophysiological pathways are responsible for the development of AD and other
neurodegenerative diseases. BACE1, or Beta-site amyloid precursor protein cleaving enzyme 1, is an enzyme that plays a
key role in the formation of amyloid-beta (Aβ) peptides in the brain. Aβ peptides are a hallmark characteristic of AD. The
current work used highly developed computational biology technologies to find ligands that could bind to protein targets
effectively in the context of AD. The aim of the current investigation was to determine the efficiency of a small chemical
library against the BACE1. Our study enlightens the inhibitory role of phytocompounds against BACE1 through in silico
approaches including molecular docking using Autodock Vina and molecular dynamics simulation. Thus in this study, we
have elucidated the potential of best reported phytocompounds as potent inhibitors of Alzheimer’s disease. Molecular
docking was performed between 163 potent compounds to identify best potential inhibitor which could inhibit the BACE1.
Out of 163 compounds Subtrifloralactone A and B, two natural chemicals, have demonstrated sufficient interactions with the
active site residues depending on the AutoDock Vina binding affinity. These compounds' respective binding affinity were
discovered to be -11.0 kcal/mol and -11.0 kcal/mol. Virtual screening of 1031 chemical compounds revealed that only two
chemical compounds are having best interactions with BACE1 and might be the potential inhibitor(s) of the BACE1.
Further, molecular dynamics simulation of these two chemical compounds revealed that subtrifloralactone A and
subtrifloralactone B which belongs to the steroid group of compounds shows the stable activity with the BACE1.Additional
experimental validation could confirm the inhibitory activity of the potential candidates.
 
Date 2024-05-16T06:24:41Z
2024-05-16T06:24:41Z
2024-05
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/63904
https://doi.org/10.56042/ijbb.v61i6.5899
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.61(06) [June 2024]