Table 4. Change of Free Energy for Ligands with h-telo 22-mer and h-telo 12-mer Quadruplexesa.
| ligands | ΔEvdw | ΔEele | ΔGbind | TΔS | ΔGfree |
|---|---|---|---|---|---|
| h-telo 22-mer | |||||
| ALI-C3 | –34.95 ± 3.7 | –2025.53 ± 11.2 | –36.50 ± 2.1 | –25.69 ± 1.9 | –10.81 ± 0.3 |
| BBZ-ARO | –62.94 ± 4.6 | –746.91 ± 9.2 | –39.34 ± 1.9 | –23.18 ± 2.1 | –16.16 ± 0.2 |
| BBZ-AROCH2 | –19.13 ± 1.6 | –1001.88 ± 14.2 | –15.96 ± 2.1 | –8.25 ± 1.2 | –07.71 ± 0.9 |
| BMSG-SH-3 | –38.24 ± 7.2 | –3729.91 ± 19.3 | –18.26 ± 4.6 | –33.56 ± 4.2 | –14.70 ± 0.2 |
| h-telo 12-mer | |||||
| ALI-C3 | –50.78 ± 5.3 | –1018.82 ± 10.2 | –32.60 ± 2.4 | –18.09 ± 1.3 | –14.51 ± 1.1 |
| BBZ-ARO | –79.94 ± 6.3 | –944.31 ± 9.5 | –56.60 ± 3.2 | –31.70 ± 2.6 | –24.90 ± 0.6 |
| BBZ-AROCH2 | –51.73 ± 4.4 | 4.08 ± 0.2 | –35.69 ± 2.1 | –29.68 ± 2.6 | –06.01 ± 0.4 |
| BMSG-SH-3 | –57.21 ± 3.2 | –1817.56 ± 11.4 | –42.21 ± 4.3 | –32.42 ± 6.3 | –09.79 ± 2.1 |
a
All energies are in kcal mol–1.