Table 5.
The resulting data (free energies and binding modes) from the docking studies of the best-tested ligands on virus spike protein (PDB ID: 6M0J)
| Entry | Compounds | Free Energy of Binding (kcal/mol) | Hydrogen Bands | Hydrophobic interactions | Other interactions |
|---|---|---|---|---|---|
| 8 | Chlorproguanil | − 6 | GLY496, GLN498, ASN501 | TYR495 | TYR505 |
| 9 | CHS 828 | − 6.1 | TYR453, GLY496, TYR505 | Tyr449, TYR495, ASN501, TYR505 | TYR505 |
| 20 | Rosuvastatin | − 6.3 | ARG403, TYR453, GLN493, SER494 | ARG403, LEU455, GLN493, TYR495 | TYR505, ANS501, ARG403 |
| 21 | TP201565 | − 6.4 | GLN493, SER494 | TYR449, GLN493,TYR495, ASN501, TYR505 | TYR505 |
| 24 | Imatinib | − 8.2 | TYR453, GLY496, GLY502 | LEU455, GLN493, TYR495, PHE497, TYR505 | TYR505 |
| 25 | Terbogrel | − 6.7 | ARG403, TYR453, GLY496 | TYR505, TYR495, GLN493 | TYR505 |
| 27 | Phenformin | − 6 | TYR453, GLY496, TYR505 | ASN501, TYR505 | TYR505 |
| 28 | CGP 48664A | − 6.5 | TYR453, GLY496, SER494, ASN501 | TYR495, ARG403 | TYR505 |
| 29 | Berenil | − 6.6 | ARG403, TYR453, GLN498, ASN501 | TYR495, ASN501, TYR505 | TYR505, ARG403 |
| 30 | CGP 40215A | − 7.4 | ARG403, ASP405, ARG408, GLN409, TYR453, ASN501 | ARG403, LYS417, TYR495, PHE497 | TYR505, GLU406 |
| 33 | CGP39937 | − 6 | ARG403, GLU406, TYR453, GLY496, ASN501 | ARG403, TYR495, PHE497 | TYR505 |
| 34 | GBPA | − 6.7 | ARG403, GLU406, TYR453, GLY496, ASN501, TYR505 | TYR453, TYR495, TYR505 | – |
| 35 | Camostat | − 6.6 | ARG403, TYR453, GLN498, ASN501 | LYS417, TYR453 | TYR505, ARG403 |
In addition to the best-evaluated ligands, the docking results of the rest tested ligands against 6M0J are summarized in Table S4