Table 2.
Scores of reference drugs and best hit drugs with their structures and protein-ligand interactions.
| Name of Drug/Drug Bank ID | Structures of Drugs | Dock Score (kcal/mol) | Binding energy (kcal/mol) | Protein-Ligand Interactions |
|---|---|---|---|---|
| Nelfinavir |  |
−6.139 | −77.128 | Asn151, Asp153, Tyr154 |
| DB07042 |  |
−4.647 | −65.453 | Asn151, Phe294, Gln110, Ile152, Asp153, Ser158 |
| DB13035 |  |
−5.138 | −62.015 | Asp153, Phe8, Tyr154, Phe294 |
| Hydroxychloroquine |  |
−3.612 | −50.052 | Glu290, Asp289, Lys137, Tyr126 |
| DB13604 |  |
−5.129 | −52.096 | Lys137, Glu290, Gln127, Tyr126 |
| DB08253 |  |
−4.625 | −51.708 | Lys137, Gln127, Glu290, Tyr126 |