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Total energies of interactions of the best docked poses of spermidine derivatives in complex with COVID-19 main protease (COV19-MPro) (pdb: 6lu7).
| Compound (pose) | Total energy (kcal mol−1) with COV19-MPro |
|---|---|
| 85 (0) | −141.27 |
| 7 (2) | −130.79 |
| 17 (0) | −129.08 |
| 6 (1) | −122.15 |
| 18 (0) | −121.54 |
| 12 (2) | −121.45 |
| 8 (1) | −120.71 |
| 13 (0) | −116.97 |
| 19 (1) | −114.85 |
| 20 (0) | −112.92 |
| 22 (0) | −102.14 |
| Remdesivir (4) | −116.05 |
