Table 5.
Free binding energies obtained by molecular docking of the compounds identified in EHGV.
| COX-2 | NF-κB | ||
|---|---|---|---|
| Ligand | ΔGbind (kcal/mol) | Ligand | ΔGbind (kcal/mol) |
| corilagin | −9.3 | taraxerone | −8.4 |
| typhaneoside | −8.8 | marsformosanone | −7.7 |
| β-amyrin | −8.7 | β-amyrin | −7.4 |
| isoschaftoside | −8.6 | dipterocarpol | −6.9 |
| 3-[xyl]-28-glc-phytolaccagenin | −8.5 | 3-[xyl]-28-glc-phytolaccagenin | −6.9 |
| marsformosanone | −8.5 | prunin | −6.8 |
| taraxerone | −8.3 | corilagin | −6.6 |
| prunin | −8.0 | typhaneoside | −6.5 |
| myricetin-3-O-α-arabinopyranoside | −7.9 | isoschaftoside | −6.4 |
| dipterocarpol | −7.7 | myricetin-3-O-α-arabinopyranoside | −6.3 |
| taxifolin 7-O-rhamnoside | −7.6 | taxifolin 7-O-rhamnoside | −6.0 |