Table 7.
The average values of different parameters, RMSD, RMSF, RG, SASA, Number of H-bond, and Gibbs Energy.
| S No. | Protein/Protein-ligand complex | Average RMSD (nm) | Average RMSF (nm) | Average RG (nm) | Average SASA (nm2) | Number of H-bond | Gibbs Energy (kJ mol−1) |
|---|---|---|---|---|---|---|---|
| 1 | 3CLpro | 0.18 ± 0.03 | 0.09 ± 0.05 | 1.92 ± 0.13 | – | ||
| 2 | 3CLpro-X77 (Reference) complex | 0.17 ± 0.02 | 0.13 ± 0.07 | 1.88 ± 0.26 | 149.29 ± 2.77 | 4 | 12.5 |
| 3 | 3CLpro-compound 21 complex | 0.20 ± 0.06 | 0.12 ± 0.08 | 1.67 ± 0.27 | 151.33 ± 2.75 | 4 | 14.8 |
| 4 | 3CLpro-compound 22 complex | 0.17 ± 0.02 | 0.10 ± 0.05 | 1.82 ± 0.21 | 158.04 ± 3.05 | 3 | 12.9 |
| 5 | 3CLpro-compound 23 complex | 0.20 ± 0.04 | 0.11 ± 0.08 | 1.90 ± 0.18 | 152.58 ± 4.85 | 3 | 13.5 |
| 6 | 3CLpro-compound 31 complex | 0.20 ± 0.03 | 0.10 ± 0.05 | 1.79 ± 0.21 | 153.63 ± 3.49 | 4 | 12.4 |
| 7 | 3CLpro-compound 40 complex | 0.15 ± 0.01 | 0.09 ± 0.04 | 1.72 ± 0.25 | 150.21 ± 2.55 | 4 | 12.9 |