Table 3.
Average RMSD, SASA, Rg, number of hydrogen bonds and binding free energy of the selected drugs–Mpro complexes.
| Complex | RMSD (Å) | SASA (Å2) | Radius of gyration (Å) | Number of hydrogen bonds | Binding free energy (kcal/mol) |
|---|---|---|---|---|---|
| Apo–Mpro | 2.07 ± 0.32 | 14137.41 ± 217.54 | 22.35 ± 0.14 | 510.2 ± 11.80 | – |
| Simeprevir–Mpro | 1.81 ± 0.30 | 13889.76 ± 295.20 | 22.39 ± 0.14 | 502 ± 12.72 | –77.44 ± 2.43 |
| Ergotamine–Mpro | 1.90 ± 0.32 | 13800.03 ± 243.83 | 22.32 ± 0.11 | 503.36 ± 11.36 | –26.33 ± 0.39 |
| Bromocriptine–Mpro | 2.07 ± 0.36 | 14035.29 ± 208.71 | 22.20 ± 0.13 | 512.50 ± 12.33 | –33.69 ± 0.11 |
| Tadalafil–Mpro | 2.24 ± 0.41 | 14197.53 ± 390.24 | 22.57 ± 0.24 | 510.86 ± 14.66 | –14.46 ± 0.63 |
| Remdesivir–Mpro | 1.89 ± 0.36 | 13892.51 ± 252.63 | 22.22 ± 0.12 | 507.96 ± 12.04 | –0.31 ± 0.06 |
| Lopinavir–Mpro | 2.03 ± 0.41 | 14168.63 ± 226.90 | 22.42 ± 0.11 | 508.66 ± 12.10 | –27.89 ± 0.35 |