List of molecular docking results of identified compounds from 1–8 with spike glycoprotein receptor (values are expressed in kcal mol−1).
| No. | S a kcal mol−1 | RMSD_refineb |
|---|---|---|
| 1 | −18.9244 | 1.02 |
| 2 | −18.9272 | 1.61 |
| 3 | −16.6887 | 1.45 |
| 4 | −9.60763 | 0.90 |
| 5 | −15.6998 | 1.07 |
| 6 | −9.98701 | 0.82 |
| 7 | −14.4476 | 1.00 |
| 8 | −10.0071 | 0.98 |
| Remdesivir | −14.2976 | 1.49 |
a
S: the score of a compound placement inside the protein binding pocket.
b
RMSD_refine: the root-mean-squared-deviation (RMSD) between the predicted pose and those of the crystal one (after and before refinement process, respectively).