SARS-CoV-2, or novel coronavirus, is causing the fatal and contagious coronavirus disease-2019 (COVID-19) affecting thousands of people every single day. Researchers are continuously searching for any possible cure and/or vaccine, but no conclusive report is available till date. Like many others, we realize that a rapid, immediate, and elaborate strategy must be adopted to protect mankind. To avoid the time-loss due to clinical trials, we have tested some FDA-approved drugs to combat COVID-19. We accessed information from public databases and publications, and studied the mechanism of infection of SARS-CoV-2 and the interactions of various drugs with SARS-CoV-2 proteins in silico. We found a few antivirals and antiparasitic drugs to interact with important SARS-CoV-2 proteins. Particularly Galidesivir, Remdesivir, and Pirodavir are the chosen antiviral drugs; and Proguanil, Mefloquine, and Artesunate are the chosen antiparasitic drugs. In addition, inhibitors to prevent host-cell entry and a few supportive immuneboosters can be used in different combinations. Our study proposes a four-way attack to this fatal virus for the possible management of COVID-19 armed up with an antiviral, an antiparasitic drug, a cell-entry inhibitor, and a few supportive immune-boosters, which can be used in different combinations in different groups of people.
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Docking and interactions of the receptor binding domain of spike glycoprotein (spike-RBD) and the chosen antiviral drugs. (A) Docking images are shown for viral envelope protein and Remdesivir as viewed in PyRx. The docking site is shown in sequential zooms. (B) The same protein and ligand interactions are viewed in PyMOL and sequential zooms are shown. (C) Interactions are shown in Discovery Studio Visualizer. (D) Docking images are shown for the receptor binding domain of spike glycoprotein (spike-RBD) and the chosen antiviral drugs- Remdesivir, Galidesivir, and Pirodavir. Binding energy for each shows a low value (less than or near -7.0 kcal/mol).
A few more docking and interactions of the chosen antiviral and antiparasitic drugs. A few more docking images are shown for the chosen antiviral and antiparasitic drugs, and of quinine for comparison. 2-D interactions are shown in Discovery Studio Visualizer.
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Posted 06 Aug, 2020
Posted 06 Aug, 2020
SARS-CoV-2, or novel coronavirus, is causing the fatal and contagious coronavirus disease-2019 (COVID-19) affecting thousands of people every single day. Researchers are continuously searching for any possible cure and/or vaccine, but no conclusive report is available till date. Like many others, we realize that a rapid, immediate, and elaborate strategy must be adopted to protect mankind. To avoid the time-loss due to clinical trials, we have tested some FDA-approved drugs to combat COVID-19. We accessed information from public databases and publications, and studied the mechanism of infection of SARS-CoV-2 and the interactions of various drugs with SARS-CoV-2 proteins in silico. We found a few antivirals and antiparasitic drugs to interact with important SARS-CoV-2 proteins. Particularly Galidesivir, Remdesivir, and Pirodavir are the chosen antiviral drugs; and Proguanil, Mefloquine, and Artesunate are the chosen antiparasitic drugs. In addition, inhibitors to prevent host-cell entry and a few supportive immuneboosters can be used in different combinations. Our study proposes a four-way attack to this fatal virus for the possible management of COVID-19 armed up with an antiviral, an antiparasitic drug, a cell-entry inhibitor, and a few supportive immune-boosters, which can be used in different combinations in different groups of people.
Figure 1
Figure 2
Figure 3
Figure 4
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