Table 5.
Average values of the Rg and SASA of the simulated systems.
| System | Rg* (nm) |
SASA* (nm2) |
|---|---|---|
| Unligated Mpro | 2.183 ± 0.0217 | 151.4341 ± 0.0236 |
| Mpro-N3 | 2.181 ± 0.0213 | 155.3633 ± 0.0328 |
| Mpro-lopinavir | 2.185 ± 0.0228 | 151.2614 ± 0.0225 |
| Mpro-amentoflavone | 2.181 ± 0.0215 | 152.0211 ± 0.0216 |
| Mpro-bilobetin | 2.182 ± 0.0319 | 152.7821 ± 0.0326 |
| Mpro-ginkgetin | 2.181 ± 0.0311 | 153.6813 ± 0.0218 |
For obtaining the average value, 5 independent MD trajectories were analyzed with the aid of Rg and SASA.