Table 3 Predicted binding affinity between BCRP and flavonols.
Compound no. | Compound | Binding affinity (kcal/mol) |
|---|---|---|
- | Novobiocin | −10.8 |
7 | 3,7-Dihydroxyflavone | −9.1 |
8 | 3,7,3’-Trihydroxyflavone | −9.5 |
27 | 3,5,7,3’,4’-Pentahydroxyflavone (quercetin) | −9.3 |
29 | 3,5,7,4’-Tetrahydroxy-3’-methoxyflavone (isorhamnetin) | −9.8 |
32 | 3,5,7,3’,4’-Pentahydroxy-8-methylflavone | −10.4 |
37 | 3,4’-Dimethoxyflavone | −9.3 |
39 | 3,3’,4’-Trimethoxyflavone | −9.7 |
43 | 4’-Hydroxy-3,7,3’-trimethoxyflavone | −9.0 |
46 | 3,6,3’,4’-Tetramethoxyflavone | −9.3 |
48 | 5,7,3’-Trihydroxy-3,4’-dimethoxyflavone | −9.7 |
50 | 5-Hydroxy-3,7,3’,4’-tetramethoxyflavone (retusin) | −9.7 |
52 | 6,3’-Dihydroxy-3,5,7,4’-tetramethoxyflavone | −9.2 |
53 | 3,5,6,7,4’-Pentamethoxyflavone | −8.7 |
54 | 3,5,6,7,3’,4’-Hexamethoxyflavone | −9.2 |
