Table 5.
Predicted binding affinity, interaction domain, and polar interactions between compounds B1–15 and the DNA gyrase B from Listeria monocytogenes.
| Backbone of the compounds B1–15 |  |
||
|---|---|---|---|
| Compound | gyrB BA (kcal/mol) | Atom ID of Ligand | Interacting AA Residue |
| B1 | −6.3 | N (4) | Asp611 |
| S (32) | Asp614 | ||
| B2 | −6.7 | NA | NA |
| B3 | −6.6 | NA | NA |
| B4 | −7.3 | NA | NA |
| B5 | −6.3 | N (2) | Asp614, Thr618 |
| B6 | −7.2 | NA | NA |
| B7 | −6.3 | N (4) | Asp611 |
| Phenolic O (30) | Thr618 | ||
| Thiazole S (16) | Asp614 | ||
| B8 | −7.3 | Phenolic O (30) | Lys610, Asp611 |
| B9 | −7.2 | N (21) | Asn608 |
| Phenolic O (30) | Asp611, Ala615 | ||
| B10 | −6.8 | Nitro O (31,32) | Arg518 |
| B11 | −6.8 | Nitro N (30) | Arg518 |
| Nitro O (32) | Arg518 | ||
| S (33) | Gln542 | ||
| B12 | −6.4 | NA | NA |
| B13 | −6.6 | N (21) | Gln542 |
| Methoxy O (30) | Arg518 | ||
| B14 | −6.5 | NA | NA |
| B15 | −6.2 | N (4) | Asp611 |
| CIP | −6.5 | O (25) | Ala510 |