Table 2. The individual docking scores for the hit molecules using both AutoDock Vina and Schrödinger’s Glide at the interface of the S-glycoprotein and ACE2 receptor PDB 6M0J.
| Ligand | Binding affinity (kcal/mol) Software: Schrödinger Glide | Binding affinity (kcal/mol) Software: AutoDock Vina |
|---|---|---|
| Colistin | -12.4 | -4.8 |
| Argipressin (vasopressin) | -9.7 | -6.8 |
| Lymecycline | -9.1 | -8.3 |
| Setmelanotide | -9.0 | -6.1 |
| Polydatin | -7.6 | -8.5 |
| Plazomicin | -10.6 | -7.3 |
| Hexoprenaline | -10.1 | -6.5 |
| Tricrocin | -9.1 | -8.4 |
| Ginsenosides | -11.3 | -8.0 |
| Ademetionine | -7.6 | -7.4 |
| N-Acetyl-D-Glucosamine | -7.5 | -6.0 |
| Pentagalloylglucose | -12.7 | -8.9 |
| Forsythiaside | -11.7 | -8.7 |