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. Epub 2020 Apr 12.

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.

MeSH terms

  • Adenosine Monophosphate / analogs & derivatives
  • Adenosine Monophosphate / chemistry
  • Adenosine Monophosphate / therapeutic use
  • Alanine / analogs & derivatives
  • Alanine / chemistry
  • Alanine / therapeutic use
  • Betacoronavirus / chemistry*
  • Binding Sites
  • COVID-19
  • COVID-19 Drug Treatment
  • Coronavirus 3C Proteases
  • Coronavirus Infections / drug therapy
  • Coronavirus Infections / virology*
  • Cysteine Endopeptidases / chemistry*
  • Drug Discovery / methods*
  • HIV Protease Inhibitors / chemistry
  • HIV Protease Inhibitors / therapeutic use
  • Humans
  • Indinavir / chemistry
  • Indinavir / therapeutic use
  • Molecular Docking Simulation
  • Off-Label Use
  • Pandemics
  • Pneumonia, Viral / drug therapy
  • Pneumonia, Viral / virology*
  • SARS-CoV-2
  • Saquinavir / chemistry
  • Saquinavir / therapeutic use
  • Spike Glycoprotein, Coronavirus / antagonists & inhibitors
  • Spike Glycoprotein, Coronavirus / chemistry*
  • Structural Homology, Protein
  • Viral Nonstructural Proteins / antagonists & inhibitors
  • Viral Nonstructural Proteins / chemistry*
  • Zanamivir / chemistry
  • Zanamivir / therapeutic use

Substances

  • HIV Protease Inhibitors
  • Spike Glycoprotein, Coronavirus
  • Viral Nonstructural Proteins
  • spike protein, SARS-CoV-2
  • remdesivir
  • Adenosine Monophosphate
  • Indinavir
  • Cysteine Endopeptidases
  • Coronavirus 3C Proteases
  • Saquinavir
  • Zanamivir
  • Alanine