Table 2.
Chemical analysis data of the 3 final compounds, three selected and docked with all the proteins.
| Drug | Software | Protein | Bonding Force * | Stability** | Steric Hindrance*** |
|---|---|---|---|---|---|
| Penciclovir | PatchDock | NSP 16 | 40 | 2 | C |
| Ribavirin | Autodock Vina | Protein S - closed | 39 | 5 | A |
| Zanamivir | DockThor | NSP 16 | 39 | 6 | B |
| Penciclovir | DockThor | Main protease | 35 | 8 | A |
| Penciclovir | DockThor | Protein S - closed | 34 | 9 | B |
| Zanamivir | Autodock Vina | Main protease | 32 | 13 | B |
| Penciclovir | PatchDock | Main protease | 31 | 14 | A |
| Penciclovir | DockThor | NSP 16 | 31 | 15 | B |
| Zanamivir | PatchDock | NSP 16 | 31 | 16 | B |
| Penciclovir | DockThor | Polymerase | 30 | 19 | C |
| Penciclovir | PatchDock | Polymerase | 30 | 20 | C |
| Zanamivir | PatchDock | Main protease | 30 | 17 | B |
| Zanamivir | Autodock Vina | NSP 16 | 30 | 18 | C |
| Zanamivir | DockThor | Polymerase | 28 | 22 | B |
| Penciclovir | Autodock Vina | Polymerase | 26 | 26 | B |
| Zanamivir | DockThor | Protein S - closed | 26 | 25 | A |
| Ribavirin | DockThor | Main protease | 25 | 27 | A |
| Ribavirin | DockThor | NSP 16 | 25 | 28 | B |
| Ribavirin | DockThor | Protein S - closed | 24 | 30 | A |
| Ribavirin | PatchDock | Protein S - closed | 24 | 31 | A |
| Ribavirin | Autodock Vina | NSP 10 | 24 | 32 | B |
| Ribavirin | DockThor | NSP 10 | 24 | 33 | B |
| Ribavirin | Autodock Vina | NSP 16 | 24 | 34 | C |
| Zanamivir | Autodock Vina | Polymerase | 23 | 36 | B |
| Ribavirin | PatchDock | Main protease | 22 | 38 | A |
| Ribavirin | DockThor | Protein S - open | 22 | 39 | A |
| Zanamivir | DockThor | Main protease | 21 | 40 | A |
| Penciclovir | Autodock Vina | NSP 10 | 20 | 42 | A |
| Penciclovir | Autodock Vina | Protein S - closed | 19 | 43 | A |
| Penciclovir | PatchDock | NSP 10 | 19 | 44 | A |
| Zanamivir | DockThor | NSP 10 | 19 | 45 | B |
| Zanamivir | PatchDock | NSP 10 | 19 | 46 | C |
| Zanamivir | DockThor | Protein S - open | 19 | 47 | B |
| Penciclovir | Autodock Vina | Main protease | 18 | 50 | A |
| Penciclovir | Autodock Vina | NSP 16 | 18 | 51 | A |
| Ribavirin | PatchDock | NSP 16 | 18 | 52 | B |
| Penciclovir | DockThor | NSP 10 | 16 | 55 | A |
| Ribavirin | Autodock Vina | Main protease | 16 | 54 | A |
| Ribavirin | PatchDock | NSP 10 | 14 | 56 | B |
| Ribavirin | Autodock Vina | Protein S - open | 13 | 57 | B |
| Zanamivir | PatchDock | Polymerase | 13 | 58 | A |
| Penciclovir | PatchDock | Protein S - open | 8 | 59 | A |
| Ribavirin | PatchDock | Protein S - open | 4 | 61 | A |
*Calculated as the sum of: strong H bonds: 10; moderate H bonds: 5; weak H bonds: 2; hydrophobic interactions: 2; Saline bridges: 4, π interactions: 4. ** Ordered from more (1) to less (19) stable complexes. *** A: small hindrance; B: medium hindrance; C: considerable hindrance; D: absolute hindrance.