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

Abstract	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.
Authors	Gaurav S Dave, Kalpna D Rakholiya, Mital J Kaneria, Bhemji P Galvadiya, Sudhanshu R Vyas, Vaktabhai H Kanbi, Manubhai P Patel
Journal	Phytotherapy research : PTR (Phytother Res) Vol. 34 Issue 12 Pg. 3400-3410 (Dec 2020) ISSN: 1099-1573 [Electronic] England
PMID	32779305 (Publication Type: Journal Article)
Copyright	© 2020 John Wiley & Sons, Ltd.
Chemical References	Antiviral Agents Phytochemicals Smoke Water Hydroxychloroquine ACE2 protein, human Angiotensin-Converting Enzyme 2 Serine Endopeptidases TMPRSS2 protein, human
Topics	Angiotensin-Converting Enzyme 2 (metabolism) Antiviral Agents (pharmacology) Computer Simulation Hydroxychloroquine (pharmacology) Molecular Docking Simulation Mustard Plant Phytochemicals (pharmacology) Severe acute respiratory syndrome-related coronavirus SARS-CoV-2 Serine Endopeptidases (metabolism) Smoke Solanum tuberosum Water (chemistry) COVID-19 Drug Treatment

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