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Calculated ligand–duplex DNA docking interaction energies (kcal mol-1), for three binding modes.
| Duplex Interaction Energy | |||
|---|---|---|---|
|
| |||
| Intercalation | Major Groove | Minor Groove | |
| 9a | - 966.99 ± 15.02 | - 1011.11 ± 18.65 | nra |
| 9b | - 956.87 ± 10.39 | - 971.71 ± 28.95 | nra |
| 9c | nrb | - 1027.70 ± 10.63 | nra |
nr represents no result due to:
duplex DNA destabilization, or
no suitably pseudo-intercalated structure observed.
