Table 4.
Permeability (log Perm) and penetration barrier (ΔGpen) calculated from COSMOmic free energy profiles in membrane models.
| Compound | log Perm | ΔGpen (kcal/mol) | |||||
|---|---|---|---|---|---|---|---|
| CER | DOPC | CLC | CER | DOPC | CLC | ||
| Taxifolin | −4.56 | −1.44 | −4.67 | 9.39 | 5.30 | 7.78 | |
| Silychristin | −2.41 | −0.35 | −2.53 | 6.96 | 4.69 | 5.96 | |
| Silydianin | −3.40 | −0.95 | −3.31 | 9.29 | 6.02 | 7.98 | |
| Silybin A | −1.01 | −0.28 | −1.07 | 5.49 | 3.59 | 5.08 | |
| Silybin B | −1.05 | −0.30 | −1.13 | 5.77 | 3.45 | 5.07 | |
| Quercetin | −3.11 | −0.25 | −3.23 | 8.24 | 4.37 | 6.41 | |
| Isosilybin A | −0.51 | −0.29 | −0.56 | 5.97 | 2.88 | 5.10 | |
| Dehydrosilybin | −0.28 | −0.26 | −0.24 | 4.55 | 2.88 | 4.07 | |
CER—ceramide, DOPC—dioleoylphosphatidylcholine, CLC—ceramide, lignoceric acid and cholesterol mixture. The letters A or B for silybin mean that calculations were done for its respective diastereomers.