Results of docking compounds to the proteins of Sars-CoV-2.
The greater the negative Gibbs free energy, the merrier binding and efficacy.
PDBid: 6LU7 (COVID-19 main protease):
Allicin: -3.4 kcal/mol
Alliin: -4.3 kcal/mol
Azhitromycin: -6.4 kcal/mol
Chloroquine: -6.1 kcal/mol
Curcumin: -6.8 kcal/mol (reason why not so much infections in india?)
GS-441524: -6.5 kcal/mol
Hydrogen peroxide: -2.9 kcal/mol (it could work, if it destroys the protein by oxidation!)
Hydroxychloroquine: -5.8 kcal/mol
Oseltamivir: -6.3 kcal/mol
Ricinoleic_acid: -4.4 kcal/mol
Scopolamine: -7.2 kcal/mol
Sulforaphane: -3.7 kcal/mol
Vitamin-C: -5.2 kcal/mol (if it works, it works by massive dosages generating hydrogen peroxide)
Azvudine: -7.0 kcal/mol
Baloxavir_marboxil: -7.7 kcal/mol
Baloxavir_acid: -8.1 kcal/mol
Lopinavir: -6.3 kcal/mol
Methylprednisolone: -6.7 kcal/mol
Remdesivir: -8.2 kcal/mol
Ritonavir: -6.5 kcal/mol
Umifenovir: -6.6 kcal/mol
Famciclovir: -6.2 kcal/mol
Penciclovir: -5.4 kcal/mol
Aciclovir: -5.3 kcal/mol
PDBid: 6VSB (2019-nCoV spike glycoprotein):
Allicin: -4.0 kcal/mol
Alliin: -4.7 kcal/mol
Azhitromycin: -7.7 kcal/mol
Chloroquine: -6.1 kcal/mol
Curcumin: -7.6 kcal/mol (reason why not so much infections in india?)
GS-441524: -7.1 kcal/mol
Hydrogen peroxide: -3.4 kcal/mol (it could work, if it destroys the protein by oxidation!)
Hydroxychloroquine: -6.4 kcal/mol
Oseltamivir: -6.5 kcal/mol
Ricinoleic_acid: -5.6 kcal/mol
Scopolamine: -7.3 kcal/mol
Sulforaphane: -4.1 kcal/mol
Vitamin-C: -5.6 kcal/mol (if it works, it works by massive dosages generating hydrogen peroxide)
Azvudine: -7.7 kcal/mol
Baloxavir_marboxil: -10.5 kcal/mol
Baloxavir_acid: -10.1 kcal/mol
Lopinavir: -9.1 kcal/mol
Methylprednisolone: -9.2 kcal/mol
Remdesivir: -7.9 kcal/mol
Ritonavir: -9.2 kcal/mol
Umifenovir: -7.5 kcal/mol
Famciclovir: -7.3 kcal/mol
Penciclovir: -7.0 kcal/mol
Aciclovir: -6.3 kcal/mol
Disclaimer: This is a guest post and it doesn’t represent the views of IWB.
AC