Table 4.
Energy difference (ΔEconf-penalty, kcal mol−1) between the conformationally free and restricted conformers of compounds 1–8 calculated at B3LYP/6 – 31+G(d,p) level; ΔGK-AATT binding energies (kcal mol−1) calculated from the SPR binding constants KAATT; binding energies (kcal mol−1) obtained from the docking of these compounds in a DNA model using ArgusLab (GAD-E20) and AutoDock (AutoD-E21); experimental ΔTm (°C) values obtained for these compounds with poly(dA)·poly(dT) in MES buffer; and calculated ΔTm (°C) values with eqn (1), (2) and (3)
| ΔEconf.-penalty | Δ G K-AATT | GAD-E | AutoD-E | Exp. ΔTm | eqn(1) ΔTm | eqn(2) ΔTm | eqn(3) ΔTm | |
|---|---|---|---|---|---|---|---|---|
| 1 | –9.0 | –6.4 | –4.9 | –5.9 | 17.2 | 18.6 | 22.4 | 18.3 |
| 2 | –5.0 | –7.5 | –5.0 | –7.2 | 29.0 | 30.1 | 28.4 | 33.0 |
| 3 | –6.7 | –7.7 | –4.9 | –7.4 | 25.3 | 28.6 | 25.4 | 31.2 |
| 4 | –7.6 | –6.9 | –4.9 | –6.2 | 23.0 | 23.2 | 24.2 | 22.5 |
| 5 | –5.3 | –7.9 | –5.2 | –6.5 | 35.1 | 31.7 | 29.4 | 28.4 |
| 6 | –3.0 | –7.2 | –5.2 | –6.4 | 31.1 | 31.6 | 32.4 | 32.0 |
| 7 | –6.5 | –7.4 | –5.0 | –6.7 | 32.0 | 27.4 | 26.4 | 27.4 |
| 8 | –2.2 | –7.0 | –5.3 | –5.6 | 30.0 | 31.8 | 34.2 | 28.7 |