Molecular docking results for the interaction between Mpro and compounds 4q–4u.
| ||||||
|---|---|---|---|---|---|---|
| Compound | R1 | R2 | Energy (kcal mol−1) | Hydrogen bond | Halogen bond | Hydrophobic interaction |
| 4q | Cl | chx | −8.73 | ASN142, GLY143, SER144, CYS145 | THR26 | PHE140, GLU166 |
| 4r | Me | chx | −8.77 | HIS163, GLY143, SER144, CYS145 | THR26 | PHE140, GLU166 |
| 4s | OMe | chx | −8.51 | ASN142, GLY143, SER144, CYS145 | THR26 | PHE140, GLU166 |
| 4t | — | chx | −8.54 | HIS163, GLY143, SER144, CYS145 | THR26 | PHE140, GLU166 |
| 4u | I | 1,1,3,3-Tetramethylbutyl | −8.22 | ASN142, GLY143, SER144, CYS145 | — | PHE140, GLU166, VAL309 |