Table 1. DockScore and related attributes of Sacracatinib and top three TCM candidates calculated by Discovery Studio 2.5 (D.S. 2.5).
Name | Ligand Internal Energy | Binding Energy | Dock Score |
Isopraeroside IV | −42.52 | −63.39 | 97.28 |
9HFG | −35.33 | −60.24 | 93.12 |
Aurantiamide | −37.24 | −57.12 | 83.02 |
Saracatinib* | 34.20 | −60.81 | 27.09 |
Candidates ranked by Dock Score.
Control.
9HFG: 9alpha-hydroxyfraxinellone-9-O-beta-D-glucoside.