Table 4.
The average values of RMSD, RMSF, Rg, SASA, number of H-bond, and Interaction energy for protein-ligand complexes.
| S.no | Phytochemicals | MD simulation |
Post MD simulation |
|||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Average Rmsd (nm) |
Average Rmsf (nm) |
Average Rg (nm) |
Average Sasa (nm2) |
H-bond (Å) |
Interaction Energy (kJ/mol) |
|||||
| Average Energy |
Error Estimate |
Rmsd | Total- Drift |
|||||||
| 1. | Native protein(Mpro) | 0.18 ± 0.03 | 0.09 ± 0.02 | 1.88 ± 0.05 | – | – | – | – | – | – |
| 2. | Mpro-reference complex | 0.17 ± 0.02 | 0.13 ± 0.04 | 1.88 ± 0.08 | 149.29 ± 2.17 | 4 | −137.52 | 9.2 | 22.13 | 52.17 |
| 3. | Mpro--Epsilon-vinifein complex | 0.17 ± 0.02 | 0.10 ± 0.03 | 1.89 ± 0.05 | 151.88 ± 2.09 | 6 | −106.305 | 4.3 | 19.27 | 8.81 |
| 4. | Mpro-Peimisine complex | 0.20 ± 0.03 | 0.10 ± 0.03 | 1.89 ± 0.07 | 149.93 ± 2.01 | 3 | −92.94 | 8.3 | 22.06 | 52.44 |
| 5. | Mpro-Gmelanone complex | 0.22 ± 0.03 | 0.13 ± 0.04 | 1.90 ± 0.06 | 156.07 ± 3.49 | 3 | −99.98 | 6.5 | 19.24 | −39.89 |