Table 1.
Results of TCM database screening from LigandFit Docking protocol; all candidates are evaluated by ADMET prediction.
| Name | Dock score | ADMET prediction | ||||
|---|---|---|---|---|---|---|
| Absorptiona | CYP2D6b | Hepatotoxicityc | Solubilityd | BBB levele | ||
| N-Methylmescaline | 63.879 | 0 | 0 | 0 | 4 | 2 |
| Shihunine | 48.998 | 0 | 0 | 0 | 4 | 2 |
| Selagine | 60.932 | 0 | 0 | 0 | 4 | 3 |
| Rosmaricine | 52.749 | 0 | 0 | 0 | 3 | 3 |
| Aucubigenin | 48.536 | 1 | 0 | 0 | 5 | 3 |
| Genipic acid | 48.287 | 1 | 0 | 0 | 5 | 3 |
| Ascorbic acid | 53.255 | 1 | 0 | 0 | 5 | 4 |
| Tetrahydroxyazepanes* | 48.207 | 3 | 0 | 0 | 5 | 4 |
*Control
aAbsorption: good absorption: 0; moderate absorption: 1; low absorption: 2; very low absorption: 3; bCYP2D6: noninhibitor < 0.5; inhibitor > 0.5; cHepatotoxicity: nontoxic < 0.5; toxic > 0.5; dsolubility: good druglikeness: 3; optimal druglikeness: 4; too solubility: 5; eblood brain barrier (BBB) level: medium penetration: 2; low penetration: 3; undefined penetration: 4.