Table 3.
Average values of the RMSD, RMSF, Rg, SASA and the total number of intermolecular hydrogen bond formed for the simulated systems.
| System | RMSD (nm) | RMSF (nm) | Rg (nm) | SASA (nm2) | Total Number of H-bonds formed |
|---|---|---|---|---|---|
| Mpro (unligated) | 0.309 | 0.1937 | 2.195 | 151.4483 | 547 |
| Mpro-darunavir | 0.361 | 0.1952 | 2.197 | 151.1540 | 550 |
| Mpro-lopinavir | 0.371 | 0.1948 | 2.196 | 151.2825 | 551 |
| Mpro-C2 | 0.237 | 0.1568 | 2.229 | 154.0753 | 554 |
| Mpro-C4 | 0.232 | 0.1405 | 2.215 | 156.3992 | 558 |
| Mpro-C5 | 0.335 | 0.2069 | 2.214 | 154.1175 | 552 |
| Mpro-C8 | 0.229 | 0.1454 | 2.225 | 152.7752 | 564 |
| Mpro-C9 | 0.278 | 0.1587 | 2.208 | 154.3884 | 555 |
| Mpro-C10 | 0.266 | 0.1541 | 2.210 | 155.7089 | 552 |