A search for medications to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease

Background: The COVID-19 has now been declared a global pandemic by the World Health Organization. There is an emergent need to search for possible medications.

Method: Utilization of the available sequence information, homology modeling, and in slico docking a number of available medications might prove to be effective in inhibiting the SARS-CoV-2 two main drug targets, the spike glycoprotein, and the 3CL protease.

Results: Several compounds were determined from the in silico docking models that might prove to be effective inhibitors for SARS-CoV-2. Several Antiviral medications: Zanamivir, Indinavir, Saquinavir, and Remdesivir show potential as and 3CL^PRO main proteinase inhibitors and as a treatment for COVID-19.

Conclusion: Zanamivir, Indinavir, Saquinavir, and Remdesivir are among the exciting hits on the 3CL^PRO main proteinase. It is also exciting to uncover that Flavin Adenine Dinucleotide (FAD) Adeflavin, B2 deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of SARS-CoV-2 infections. The use of these off-label medications may be beneficial in the treatment of the COVID-19.