Exploration of Potent Antiviral Phytomedicines from Lauraceae Family Plants against SARS-CoV-2 Main Protease

A new Coronaviridae strain, Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2), emerged from Wuhan city of China and caused one of the substantial global health calamities in December 2019. Even though several vaccines and drugs have been developed worldwide since COVID-19, a cost-effectiv...

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Bibliographic Details
Published in:Viruses 2022-12, Vol.14 (12), p.2783
Main Authors: Bora, Himashree, Kamle, Madhu, Hassan, Hesham, Al-Emam, Ahmed, Chopra, Sidharth, Kirtipal, Nikhil, Bharadwaj, Shiv, Kumar, Pradeep
Format: Article
Language:English
Subjects:
Antiviral agents
Antiviral Agents - chemistry
Antiviral Agents - pharmacology
cassameridine
cassythicine
Coronaviruses
COVID-19
Flowers & plants
Health aspects
Herbal medicine
Humans
laetanine
Lauraceae
Laurel
litseferine
main protease
Medicinal plants
Molecular Docking Simulation
Molecular Dynamics Simulation
Phytochemicals
Plants
Properties
Protease Inhibitors - chemistry
Protease Inhibitors - pharmacology
Public health
SARS-CoV-2
Severe acute respiratory syndrome coronavirus 2
Toxicity
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Summary:A new Coronaviridae strain, Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2), emerged from Wuhan city of China and caused one of the substantial global health calamities in December 2019. Even though several vaccines and drugs have been developed worldwide since COVID-19, a cost-effective drug with the least side effects is still unavailable. Currently, plant-derived compounds are mostly preferred to develop antiviral therapeutics due to its less toxicity, easy access, and cost-effective characteristics. Therefore, in this study, 124 phytochemical compounds from plants of Lauraceae family with medicinal properties were virtually screened against SARS-CoV-2 M . Identification of four phytomolecules, i.e., cassameridine, laetanine, litseferine and cassythicine, with docking scores -9.3, -8.8, -8.6, and -8.6 kcal/mol, respectively, were undertaken by virtual screening, and molecular docking. Furthermore, the molecular dynamic simulation and essential dynamics analysis have contributed in understanding the stability and inhibitory effect of these selected compounds. These phytomolecules can be considered for further in vitro and in vivo experimental study to develop anti-SARS-CoV-2 therapeutics targeting the main protease (M ).
ISSN:1999-4915
1999-4915
DOI:10.3390/v14122783