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Multi-level scoring approach to discover multi-targeting potency of medicinal plant phytochemicals against protein targets in SARS-CoV-2 and human ACE-2 receptor

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Title Multi-level scoring approach to discover multi-targeting potency of medicinal plant phytochemicals against protein targets in SARS-CoV-2 and human ACE-2 receptor
 
Creator Murugan, Arul
Chitra, Jeyaraj Pandian
Jeyaraman, Jeyakanthan
Rajendren, SM
 
Subject 3CL Main protease
COVID-19
Molecular docking
Molecular mechanics-generalized born surface area approach,
Papain-like protease
QM fragmentation scheme,
RNA-directed RNA polymerase
SARS-CoV-2
Spike protein
 
Description 1088-1105
SARS-CoV-2 pandemic has become a major threat to human healthcare and world economy. Due to the rapid spreading
and deadly nature of infection, we are in a situation to develop quick therapeutics to combat SARS-CoV-2. In this study,
we have adopted a multi-level scoring approach to identify multi-targeting potency of bioactive compounds in
selected medicinal plants and compared its efficacy with two reference drugs, Nafamostat and Acalabrutinib which
are under clinical trials to treat SARS-CoV-2. In particular, we employ molecular docking and implicit solvent free
energy calculations (as implemented in the Molecular Mechanics -Generalized Born Surface Area approach) and
QM fragmentation approach for validating the potency of bioactive compounds from the selected medicinal plants
against four different viral targets and one human receptor (Angiotensin-converting enzyme 2 -ACE-2) which facilitates the
SARS-CoV-2 entry into the cell. The protein targets considered for the study are viral 3CL main protease (3CLpro),
papain-like protease (PLpro), RNA dependent RNA polymerase (RdRp), and viral spike protein-human hACE-2
complex (Spike:hACE2) including human protein target (hACE-2). Herein, there liable multi-level scoring approach
was used to validate the mechanism behind the multi-targeting potency of selected phytochemicals from medicinal plants.
The present study evidenced that the phytochemicals Chebulagic acid, Stigmosterol, Repandusinic acid and
Geranin exhibited efficient inhibitory activity against PLpro while Chebulagic acid was highly active against 3CLpro.
Chebulagic acid and Geranin also showed excellent target specific activity against RdRp. Luteolin, Quercetin, Chrysoeriol
and Repandusinic acid inhibited the interaction of viral spike protein with human ACE-2 receptor. Moreover,
Piperlonguminine and Piperine displayed significant inhibitory activity against human ACE-2 receptor. Therefore, the
identified compounds namely Chebulagic acid, Geranin and Repandusinic acid can serve as potent multi-targeting
phytomedicine for treating COVID-19.
 
Date 2022-11-07T08:31:26Z
2022-11-07T08:31:26Z
2022-11
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/60804
https://doi.org/10.56042/ijbb.v59i11.65886
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.59(11) [November 2022]