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Computational approach on Moringa oleifera as an inhibitor against SARS-CoV-2 structural proteins

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Title Computational approach on Moringa oleifera as an inhibitor against SARS-CoV-2 structural proteins
 
Creator Ramakrishnan, Preethi
Pandi, Pandiselvi
Jothimani, Muralidharan
Sundaravel, Sakthi Sasikala
 
Subject Coronavirus
Immune booster
Molecular docking
Moringa Tea
Phytochemicals
 
Description 941-957
The lethal pandemic has been brought on by the emergence of the SARS-CoV-2. The moringa leaves have a rich
nutritional value in the host immunity and act as an immune booster against SARS-CoV-2. Tea was formulated from the
moringa leaves, and dried at ambient temperature for serving health benefits. The results provide evidence that the
application of heat on moringa leaves improves the flavor and quality of tea without degrading the nature of phenolic and
flavonoid compounds present in moringa leaves. The molecular docking result among the screened compounds from
moringa leaves has a good docking score varying from -10.657 to -13.735 kcal/mol for the Main protein, while
Spike glycoprotein has a docking score ranging from -8.559 to -10.522 kcal/mol and Membrane protein docking score
from -7.208 to -10.411 kcal/mol. The atomic configuration and electron profile of the docked complex were subjected to the
DFT calculations. The molecular dynamics simulation study shows that the selected compounds have maintained stable
conformation in the simulation period and interact with the target. Thus, we conclude that Moringa oleifera leaves
compounds to support the antagonist activity against SARS-CoV-2’s structural proteins and the leaf-based product could be
a good immune booster for SARS-CoV-2 infection.
 
Date 2024-01-12T11:03:59Z
2024-01-12T11:03:59Z
2024-01
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/63186
https://doi.org/10.56042/ijbb.v60i12.6278
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.60(12) [December 2023]