Table 2.
Molecular docking score of ACE2 protein and natural compounds, retrieved using the PyRx tools Autodock vina.
| Ambinter ID | Formula | Molecular weight | Docking score (kcal/mol) | Pharm.-Fit score |
|---|---|---|---|---|
| Amb17613565 | C9H11NO4 | 197.188 | -7.5 | 78.81 |
| Amb6600091 | C11H20N2O6 | 276.286 | -7.1 | 78.75 |
| Amb3940754 | C9H11NO2 | 165.189 | -7.1 | 77.71 |
| Amb21855906 | C8H10N2O4 | 198.176 | -7.0 | 77.12 |
| XX5 (PDB ID) | C19H23Cl2 N3O4 | 428.31 | -6.4 | N/A |
A higher docking score indicates better stability of the ligand with the target protein. The pharmacophore fit score of each compound is provided for comparison.