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

  • Travel Med Infect Dis. 2020 May-Jun;35:101646. doi: 10.1016/j.tmaid.2020.101646.
Donald C Hall Jr  1 ,  Hai-Feng Ji  2
Affiliations
  • 1. Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA.
  • 2. Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA. Electronic address: [email protected].
PMID: 32294562 DOI: 10.1016/j.tmaid.2020.101646
Abstract

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 3CLPRO main proteinase inhibitors and as a treatment for COVID-19.

Conclusion: 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.

Keywords
Approved drugs; Coronavirus; Medications; Molecular docking; SARS-CoV-2.
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