Table 4.
Relative effective energies of 3,4-dihydroisocoumarins binding to P-gp.1
| Compound | ΔΔGeff2 |
|
|---|---|---|
| BS1 | BS2 | |
| 14 | –10.04 (–24.55) | –14.16 (–28.67) |
| 14a | –14.85 (–29.36) | –9.27 (–23.78) |
| 16 | –13.46 (–27.97) | –32.80 (–47.31) |
| 16a | –24.12 (–38.63) | –35.74 (–50.25) |
| (R)-19 | –20.48 (–34.99) | –32.48 (–46.99) |
| (R)-19a | –22.61 (–37.12) | –17.38 (–31.89) |
| (S)-19 | 0.00 (–14.51) | –33.57 (–48.08) |
| (S)-19a | –14.41 (–28.92) | –20.96 (–35.47) |
| 6-Methoxymellein (3) | –12.62 (–27.13) | –16.27 (–30.78) |
| Angelicoin B (4) | –20.66 (–35.17) | –23.83 (–38.34) |
| 21 | –20.56 (–35.02) | –19.23 (–33.74) |
1All values are relative to the effective binding energy of (S)-19 in BS1. 2In kcal mol-1.