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Molecular docking results of ligand K22 with the viral S1 spike protein of SARS-CoV-2.
| Proteins | Ligand | Interacting residues | Binding energy (kcal/mol) | Binding affinity (μM) |
|---|---|---|---|---|
| 6M0J (Non-mutated) | K22 | Asn501, Gly496, Tyr495 | −6.33 | 22.83 |
| 6M0J (Mutated) | K22 | Tyr449, Leu455, Tyr453 | −3.82 | 1590 |
