Table 2 Binding free energy between RANKL monomer and flavonoids.
Energy terms | Control group | Cyrtominetin | Quercetin | Syringetin | Genistein | Ombuin | Kaempferol |
|---|---|---|---|---|---|---|---|
△Eelec(kJ/mol) | −31.173±15.451 | −122.668±14.010 | −104.110±20.859 | −137.866±20.612 | −136.358±22.337 | −51.541±11.696 | −80.534±11.510 |
△EvdW(kJ/mol) | −102.152±16.511 | −85.806±19.310 | −64.291±16.876 | −87.556±14.752 | −72.592±14.764 | −52.015±14.495 | −78.970±13.591 |
△EMM(kJ/mol) | −133.325 | −208.474 | −168.401 | −225.423 | −208.950 | −118.556 | −159.504 |
△Gpolar-sol(kJ/mol) | 101.112±24.155 | 171.266±19.677 | 135.083±18.764 | 209.349±21.194 | 180.071±20.034 | 66.493±14.658 | 125.323±11.237 |
△Gnonpolar-sol(kJ/mol) | −13.262±2.024 | −12.997±0.853 | −11.020±2.102 | −13.656±0.930 | −13.219±0.879 | −8.374±2.694 | −12.320±0.655 |
△Gpolar(kJ/mol) | 69.939 | 48.599 | 30.974 | 71.482 | 43.713 | 14.592 | 44.789 |
△Gnonpolar(kJ/mol) | −115.414 | −98.803 | −75.311 | −101.212 | −85.811 | −60.388 | −91.290 |
△Gbinding(kJ/mol) | −45.475±19.837 | −50.205±15.845 | −44.338±18.939 | −29.730±10.821 | −42.098±16.920 | −45.796±13.605 | −46.502±11.988 |
