Table 7.
Basic information of representative molecular docking results.
| Group | Active component | Target | Residue | Energy (kJ/mol) | Docking distance (Å) |
|---|---|---|---|---|---|
| YGJ | Orchinol | ERBB2 | ARG-182 | -5.16 | 1.80 |
| N-coumaroyltyramine | EGFR | ARG-681 | -5.25 | 2.20 | |
| LEU-754 | 2.40 | ||||
| ALA-743 | 2.60 | ||||
| PRO-675 | 2.20 | ||||
| N-coumaroyltyramine | MAP2K1 | ASN-319 | -5.14 | 2.10 | |
| PRO-323 | 2.20 | ||||
| LYS-344 | 2.20 | ||||
| N-coumaroyltyramine | MAPK1 | ASP-100 | -5.09 | 2.00 | |
| LYS-99 | 2.20 | ||||
| ALA-9 | 2.20 | ||||
| (S)-p-Coumaroyloctopamine | ERBB2 | GLN-463 | -5.53 | 1.70 | |
| PRO-504 | 2.10 | ||||
| ASN-509 | 2.20 | ||||
| ARG-435 | 2.20 | ||||
| TRP-500 | 2.40 | ||||
| (S)-p-Coumaroyloctopamine | MAP2K1 | ASP-190 | -5.93 | 2.30 | |
| Melianone | CCND1 | THR-80 | -5.11 | 2.10 | |
| ARG-5 | 2.30 | ||||
| Melianone | MTOR | THR-2143 | -5.19 | 2.00 | |
| Melianone | VEGFA | CYS-61 | -5.29 | 2.10 | |
|
| |||||
| YGJ-BBB | Bergaptin | ERBB2 | GLN-308 | -5.78 | 2.00 |
| Bergaptin | MAP2K1 | LEU-63 | -5.55 | 2.10 | |
| Bergaptin | MAPK1 | LYS-138 | -5.33 | 1.80 | |
| Ammidin | ERBB2 | GLN-299 | -5.93 | 2.00 | |
| TYR-322 | 2.20 | ||||
| Ammidin | MAP2K1 | LYS-97 | -5.06 | 2.20 | |
| Ruscogenin | ESR1 | TRP-393 | -5.49 | 1.90 | |
| PRO-324 | 2.00 | ||||
| Ruscogenin | ESR2 | LYS-368 | -5.28 | 2.00 | |
| GLU-291 | 2.60 | ||||
| Ruscogenin | IGF1R | GLU-1053 | -5.32 | 2.20 | |