Table 1.
Binding free energies of components of ligand and dimeric SARS-CoV2 and SARS-CoV2 Mpro complexes (in units of kcal/mol)
| System | ΔEvdw | ΔEele | ΔGele,sol | ΔGnpol,sol | DGmmgbsa |
|---|---|---|---|---|---|
| Dimmeric SARS-CoV2 Mpro | |||||
| SARS-CoV2sub1-inhibitor N3 | − 42.2 ± 7.0 | − 14.7 ± 6.0 | 36.7 ± 7.0 | − 5.4 ± 0.90 | −25.5 ± 6.0 |
| SARS-CoV2sub2-inhibitor N3 | − 49.6 ± 7.0 | − 30.9 ± 10.0 | 55.9 ± 10.0 | − 6.3 ± 0.70 | − 30.9 ± 5.0 |
| SARS-CoV2sub1-darunavir | − 54.0 ± 5.0 | − 19.4 ± 6.0 | 40.3 ± 6.0 | − 6.8 ± 0.60 | − 40.0 ± 6.0 |
| SARS-CoV2sub2-darunavir | − 45.7 ± 9.0 | − 18.8 ± 6.0 | 36.4 ± 7.0 | − 5.8 ± 1.0 | − 33.9 ± 9.0 |
| SARS-CoV2sub1-indinavir | − 39.3 ± 5.0 | − 197.2 ± 22.0 | 213.2 ± 22.0 | − 4.9 ± 0.5 | − 28.2 ± 5.0 |
| SARS-CoV2sub2-indinavir | − 46.6 ± 5.0 | − 259.9 ± 23.0 | 273.8 ± 23.0 | − 6.0 ± 0.6 | − 38.8 ± 4.0 |
| SARS-CoV2sub1-saquinavir | − 62.4 ± 4.0 | − 116.6 ± 7.7 | 142.5 ± 7.0 | − 7.3 ± 0.3 | − 43.9 ± 4.0 |
| SARS-CoV2sub2-saquinavir | − 60.9 ± 4.0 | − 125.0 ± 9.0 | 151.2 ± 10.0 | − 7.6 ± 0.5 | − 42.4 ± 4.0 |
| SARS-CoV2sub1-tipranavir | − 54.9 ± 3.0 | 44.5 ± 7.4 | − 25.1 ± 7.0 | − 6.6 ± 0.3 | − 42.0 ± 3.0 |
| SARS-CoV2sub2-tipranavir | − 33.7 ± 5.0 | 65.0 ± 12.0 | − 46.6 ± 11.0 | − 4.6 ± 0.7 | − 20.0 ± 6.0 |
| SARS-CoV2sub1-diosmin | − 54.1 ± 4.0 | − 26.7 ± 8.0 | 54.0 ± 8.0 | − 6.7 ± 0.3 | − 33.5 ± 4.0 |
| SARS-CoV2sub2-diosmin | − 40.2 ± 6.0 | − 40.3 ± 16.0 | 62.0 ± 14.0 | − 5.2 ± 0.4 | − 23.0 ± 6.0 |
| SARS-CoV2sub1-hesperidin | − 45.8 ± 4.0 | − 21.8 ± 10.0 | 50.2 ± 9.0 | − 5.8 ± 0.5 | − 23.2 ± 5.0 |
| SARS-CoV2sub2-hesperidin | − 57.4 ± 3.0 | − 26.0 ± 10.0 | 53.6 ± 8.0 | − 6.6 ± 0.2 | − 36.4 ± 4.0 |
| SARS-CoV2sub1-rutin | ND | ND | ND | ND | ND |
| SARS-CoV2sub2-rutin | ND | ND | ND | ND | ND |
| SARS-CoV2sub1-raltegravir | − 28.0 ± 6.0 | − 13.6 ± 7.0 | 28.8 ± 7.0 | − 3.7 ± 0.7 | − 16.5 ± 5.0 |
| SARS-CoV2sub2-ratelgravir | − 40.3 ± 3.0 | − 11.6 ± 5.0 | 30.9 ± 4.0 | − 4.5 ± 0.3 | − 25.6 ± 4.0 |
| SARS-CoV2sub1-velpatasvir | − 38.9 ± 8.0 | − 14.2 ± 7.0 | 33.5 ± 8.0 | − 4.8 ± 0.9 | − 24.5 ± 7.0 |
| SARS-CoV2sub2-velpatasvir | − 47.8 ± 5.0 | − 25.6 ± 8.0 | 47.5 ± 7.0 | − 6.0 ± 0.5 | − 32.0 ± 5.0 |
| SARS-CoV2sub1-ledipasvir | ND | ND | ND | ND | ND |
| SARS-CoV2sub2-ledipasvir | − 47.8 ± 5.0 | − 25.6 ± 8.0 | 47.5 ± 7.0 | − 6.0 ± 0.5 | − 32.0 ± 5.0 |
| SARS-CoV2sub1-rosuvastatin | − 41.3 ± 4.0 | 58.0 ± 11.0 | − 41.4 ± 10.0 | − 5.4 ± 0.5 | − 30.1 ± 5.0 |
| SARS-CoV2sub2-rosuvastatin | − 36.0 ± 6.0 | 60.8 ± 12.0 | − 40.2 ± 11.0 | − 4.9 ± 0.7 | − 20.2 ± 6.0 |
| SARS-CoV2sub1-bortezomib | − 38.1 ± 3.3 | 65.4 ± 14.0 | − 48.4 ± 11.0 | − 4.7 ± 0.40 | − 25.9 ± 4.0 |
| SARS-CoV2sub2-bortezomib | − 32.9 ± 4.3 | 73.1 ± 11.0 | − 53.4 ± 11.0 | − 4.3 ± 0.60 | − 17.4 ± 5.0 |