Table 4.
Predicted binding affinity, interaction domain, and polar interactions between compounds B1–15 and the DNA gyrase A from Listeria monocytogenes.
| Backbone of the Compounds B1–15 |  |
||
|---|---|---|---|
| Compound | gyrA BA (kcal/mol) | Atom ID of Ligand | Interacting AA Residue |
| B1 | −8.9 | N (2) | Ser112 |
| N (4) | Val113 | ||
| N (21) | Ser98 | ||
| B2 | −7.6 | N (2) | Ser112, Val113 |
| N (4) | Val113 | ||
| N (21) | Ser98 | ||
| S (32) | Val268 | ||
| B3 | −8.1 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| S (32) | Val268 | ||
| B4 | −8.5 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| B5 | −8.8 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| S (32) | Val268 | ||
| B6 | −8.8 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| B7 | −8.1 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| Phenolic O | Gln95, Ser98 | ||
| B8 | −8.7 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| Phenolic O | Tyr266 | ||
| S (32) | Val268 | ||
| B9 | −8.5 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| S (32) | Val268 | ||
| B10 | −9.1 | N (2) | Val113 |
| N (4) | Val113, Val 268 | ||
| N (21) | Ser98 | ||
| Nitro N | Tyr266 | ||
| Nitro O | Gln267 | ||
| B11 | −8.8 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| S (32) | Val268 | ||
| B12 | −8 | N (4) | Val113, Val268 |
| N (21) | Ser98 | ||
| Methoxy O | Ser98 | ||
| S (32) | Val268 | ||
| B13 | −8.8 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| Methoxy O | Tyr266 | ||
| B14 | −7.9 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| S (32) | Val268 | ||
| B15 | −8.8 | N (2) | Val113 |
| N (4) | Val113, Val268 | ||
| N (21) | Ser98 | ||
| CIP | −7.1 | O (24) | Ser172 |
| O (25) | Gly171 | ||