Table 10.
MolDock molecular docking energies (kJ/mol) for miscellaneous phenolic ligands with human estrogen receptors α and β
| Compound | Plant Source | ERα | ERβ |
|---|---|---|---|
| agnucastoside C (aglycone) | Vitex agnus-castus | −106.9 | −130.0 |
| agnuside (aglycone) | Vitex agnus-castus | −103.1 | −110.3 |
| angeliferulate | Angelica sinensis | −110.7 | −121.5 |
| 1,3-bis(2,4-dihydroxyphenyl)propane | Dioscorea spp. | −101.7 | −101.1 |
| 1,3-bis(2-hydroxy-4-methoxyphenyl)propane | Dioscorea spp. | −97.1 | −94.9 |
| burkinabin A | Echinacea spp. | −97.6 | −100.6 |
| burkinabin B | Echinacea spp. | −101.2 | −85.1 |
| caffeic acid | Echinacea spp. | −72.1 | −74.5 |
| caffeoyl-p-coumaroyltartaric acid | Echinacea spp. | −98.3 | −129.8 |
| caffeoylferuloyltartaric acid | Echinacea spp. | −76.1 | −96.2 |
| trans-caffeoylglycolic acid | Cimicifuga racemosa | −87.3 | −96.7 |
| caftaric acid | Echinacea spp. | −105.7 | −112.1 |
| chicoric acid | Echinacea spp. | −99.1 | −116.1 |
| cimicifugic acid A | Cimicifuga racemosa | −102.9 | −124.1 |
| cimicifugic acid B | Cimicifuga racemosa | −114.4 | −120.5 |
| cimicifugic acid F | Cimicifuga racemosa | −126.2 | −125.2 |
| cimicifugic acid G | Cimicifuga racemosa | −101.4 | −113.4 |
| cimiciphenol | Cimicifuga racemosa | −113.2 | −119.4 |
| cimiciphenone | Cimicifuga racemosa | −109.0 | −120.8 |
| cimifugin | Cimicifuga racemosa | −93.6 | −97.1 |
| cimiracemate A | Cimicifuga racemosa | −113.9 | −120.9 |
| cimiracemate B | Cimicifuga racemosa | −114.4 | −127.3 |
| cimiracemate C | Cimicifuga racemosa | −110.5 | −115.8 |
| cimiracemate D | Cimicifuga racemosa | −104.2 | −128.5 |
| p-coumaric acid | Trigonella foenum-graecum | −65.8 | −69.0 |
| diferuloyltartaric acid | Echinacea spp. | −102.6 | −88.7 |
| 6,7-dihydroxy-1,1-dimethylisochroman | Dioscorea spp. | −68.4 | −67.5 |
| 2-(3,7-dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone | Dioscorea spp. | −99.6 | −104.8 |
| ferulic acid | Echinacea spp. | −70.7 | −78.2 |
| fukiic acid | Cimicifuga racemosa | −83.4 | −88.1 |
| fukinolic acid | Cimicifuga racemosa | −113.6 | −127.3 |
| irbic acid | Centella asiatica | no dock | −17.6 |
| isoferulic acid | Cimicifuga racemosa | −68.6 | −73.7 |
| licoagroaurone | Glycyrrhiza glabra | −109.5 | −117.9 |
| licoagrone | Glycyrrhiza glabra | no dock | no dock |
| paeonol | Dioscorea spp. | −59.4 | −62.5 |
| (S)-phaselic acid | Trifolium pratense | −99.7 | −109.6 |
| trichocarpinine | Echinacea spp. | −84.4 | −92.4 |