Table 8. Binding Affinity and Interaction with Target Human Topoisomerase IIβa.
| residual amino acid interactions |
||||
|---|---|---|---|---|
| compound | affinity (kcal/mol) | H-bond | hydrophobic/Pi-cation/Pi-anion/Pi-alkyl interactions | van-der Walls interactions |
| 1 | –3.1 | |||
| 2 | –2.9 | |||
| 3 | –6.4 | His-775, Asp-561, Glu-477 | Ala-779 | |
| 4 | –6.8 | His-775, Asp-479 | ||
| 5 | –3.3 | |||
| 6 | –6.2 | Asp-561 | Arg-503 | |
| 7 | –7.7 | His-775, Gln-778, Arg-503* | ||
| 8 | –7.2 | His-775, Asp-561, Gly-776, Leu-502 | ||
| 9 | –6.4 | His-775, Asp-561, Gly-776, Asp-479, Ser-480 | ||
| EVP | –7.5 | His-775, Asp-561, Lys-505, Arg-503 | Arg-503, His-775, Glu-522 | Gly-504, Gly-776, Ala-779, Arg-729, Asp-559, His-774, Glu-477 |
a
Carbon hydrogen bond.