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

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. 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. 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 3CLPRO main proteinase inhibitors and as a treatment for COVID-19. Zanamivir, Indinavir, Saquinavir, and Remdesivir are among the exciting hits on the 3CLPRO 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. •Molecular docking has been used for the search of possible medications that fall under the approved bioactive that may inhibit the SARS-CoV-2 spike protein and the 3CLPRO protease.•Several exciting hits on the 3CLPRO main proteinase are Zanamivir, Indinavir, Remdesivir, and Saquinavir.•Flavin Adenine Dinucleotide (FAD) Adeflavin, a B2 Deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of COVID-19.