Table I.
Interaction of tested ligands with SARS-CoV-2 main protease
| Ligand | Affinity [kcal/mol] | No. of interactions | Binding residues | Interaction with 6LU7 |
|---|---|---|---|---|
| Standard liganda | −6.8 | 8 | GLU 166 GLN 189 CYS 145 HIS 164 MET 49 GLU 166 CYS 145 HIS 41 |
 |
| Favipiravir | −5.8 | 3 | PHE 140 HIS 163 HIS 172 |
 |
| Nelfinavir | −7.9 | 4 | GLN 189 GLU 166 GLN 189 CYS 145 |
 |
| Lopinavir | −7.9 | 3 | GLN 189 GLU 166 HIS 41 |
 |
| Simvastatin | −7.0 | 2 | CYS 145 HIS 163 |
 |
| Rosuvastatin | −7.7 | 7 | GLU 166 MET 165 GLU 166 CYS 145 THR 26 GLN 192 CYS 145 |
 |
| Pravastatin | −6.6 | 4 | THR 190 GLU 166 LEU 141 GLU 166 |
 |
| Pitavastatin |
−8.2 | 2 | ARG 188 GLU 166 |
 |
| Lovastatin |
−7.4 | 2 | HIS 163 HIS 164 |
 |
| Fluvastatin |
−7.7 | 2 | GLU 166 HIS 163 |
 |
| Atorvastatin |
−6.8 | 3 | GLN 189 GLU 166 GLN 189 |
 |
a
s n-[(5-methylisoxazol-3-yl)carbonyl]alanyl-l-valyl-n~1~-((1r,2z)-4-(benzyloxy)-4-oxo-1-{[(3r)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-l-leuci- namide.