A COMBINED VIRTUAL SCREENING OF COMPOUNDS FROM CARICA PAPAYA LEAVES AGAINST THE SARS-CORONAVIRUS-2 PROTEIN TARGET
Keywords:Carica papaya, Coronavirus, Severe acute syndrome-Cov-2, Main protease, Auto-docking, Screening, ADMET analysis, Drug, Phytocompounds
Objective: The coronavirus known as severe acute respiratory syndrome (SARS)-Cov-2 was a new strain that had generated a pandemic that was spreading due to an increase in cases and fatalities. Coronavirus causes respiratory and intestinal infections in animals and humans and accounted for the highest number of fatalities during the pandemic research. Numerous research focused on developing supplementary therapy that alleviates the symptoms and addresses comorbidities.
Methods: In the present study, we examined the outcomes of an in silico investigation to develop a novel oral medication against the SARS coronavirus. In this investigation, chemicals from Carica papaya leaves, which have been suggested as an herbal remedy for main protease (Mpro) inhibitor of SARS-Coronavirus-2, were subjected to an integrated virtual screening. The chosen substances were then subjected to pharmacological and toxicological screening. Finally, the screening was carried out by docking the chosen compound against the protein target of SARS-Coronavirus-2 using Biovia and PyRx.
Results: Docking studies identified myristoleic acid, palmitic acid, and thiamine as effective therapeutic agents against Mpro of SARS-Coronavirus-2.
Conclusion: It is worthwhile to suggest C. papaya leaves for additional in vitro research against SARS-Coronavirus-2 at both the molecular and cellular levels.
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