Table 4. Calculated Free Energies of Binding (ΔG, in kcal/mol) of the Novel Compounds to the Catalytic Sites of Topo IIα, Topo IIA, and Gyr.
| Compd | calcd. ΔG human Topo IIα | calcd. ΔG bacterial Topo IIA | calcd. ΔG bacterial Gyr |
|---|---|---|---|
| Cip | –9.1 | –11.1 | –7.9 |
| Nor | –8.5 | –10.6 | –7.0 |
| 1a | –11.6 | –11.8 | –8.4 |
| 1b | –10.8 | –10.8 | –8.1 |
| 3a | –10.8 | –9.68 | –8.1 |
| 3b | –10.7 | –12.1 | –9.3 |
| 6a | –10.7 | –13.8 | –9.8 |
| 6b | –10.1 | –10.7 | –8.1 |
| 6c | –10.5 | –11.9 | –9.2 |
| 6d | –10.0 | –13.4 | –9.4 |
| 7a | –11.3 | –13.8 | –9.7 |
| 7b | –11.4 | –14.1 | –8.9 |
| 7c | –10.6 | –12.9 | –9.2 |
| 7d | –13.2 | –15.1 | –10.5 |
| DOX | –13.5 | –12.5 | –12.5 |