High affinity interaction of Solanum tuberosum and Brassica juncea residue smoke water compounds with proteins involved in coronavirus infection

The world is in an immediate need of treatment for coronavirus disease (COVID‐19). Chronic exposure of hydroxychloroquine in the treatment of COVID‐19 may have multiple adverse effects on human physiology, such as cardiac arrhythmias. Natural compounds need to be evaluated as treatment and preventiv...

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Bibliographic Details
Published in:Phytotherapy Research 2020-12, Vol.34 (12), p.3400-3410
Main Authors: Dave, Gaurav S., Rakholiya, Kalpna D., Kaneria, Mital J., Galvadiya, Bhemji P., Vyas, Sudhanshu R., Kanbi, Vaktabhai H., Patel, Manubhai P.
Format: Article
Language:English
Subjects:
ACE2
Angiotensin-converting enzyme 2
Angiotensin-Converting Enzyme 2 - metabolism
Antiviral Agents - pharmacology
Brassica
Brassica juncea
Chronic exposure
Computer Simulation
Coronaviridae
Coronaviruses
COVID-19
COVID-19 Drug Treatment
Hydrogen bonds
Hydroxychloroquine
Hydroxychloroquine - pharmacology
Infections
Medical treatment
molecular docking
Molecular Docking Simulation
Mustard Plant
Phytochemicals - pharmacology
phytoconstituents
Proteins
Residues
SARS-CoV-2
Serine Endopeptidases - metabolism
Severe acute respiratory syndrome
Severe acute respiratory syndrome coronavirus 2
Severe acute respiratory syndrome-related coronavirus
Smoke
smoke water
Solanum tuberosum
Viral diseases
Water - chemistry
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Summary:The world is in an immediate need of treatment for coronavirus disease (COVID‐19). Chronic exposure of hydroxychloroquine in the treatment of COVID‐19 may have multiple adverse effects on human physiology, such as cardiac arrhythmias. Natural compounds need to be evaluated as treatment and preventive agents in coronavirus infection. A total of 30 compounds of Solanum tuberosum and Brassica juncea residue smoke water were selected for the virtual screening against SARS‐CoV‐1, SARS‐CoV‐2 and cellular proteins involved in the mechanism of infection. Docking analysis identified lead molecules with favorable binding energy, number of poses and hydrogen bond interactions, which indicates the effective modulation of ACE2 and TMPRSS2 receptors. Results indicated (a) curcumenol, (b) N‐desmethylselegiline, (c) phentermine and (d) sphingolipid derivatives as a selective and potent candidates in comparison to hydroxychloroquine for COVID‐19 treatment. Our in silico findings, therefore, warrant further in vitro validations of the selected compounds for the discovery of novel preventive and therapeutic drug against SARS‐CoV‐2 infection.
ISSN:0951-418X
1099-1573
DOI:10.1002/ptr.6796