Table 1.
LibDock scores of the candidate components in TCHMs for COVID-19 related targets.
| Target | Compound ID | Molecule name | Libdock score | Source |
|---|---|---|---|---|
| ACE2 | MOL001320 | Amygdalin | 167.60 | Kuxingren |
| MOL002372 | Spinacen | 147.10 | Kuxingren | |
| MOL004806 | Euchrenone | 146.38 | Gancao | |
| MOL005001 | Gancaonin H | 143.41 | Gancao | |
| MOL004885 | Licoisoflavanone | 141.71 | Gancao | |
| MOL004989 | 6-prenylated eriodictyol | 139.18 | Gancao | |
| MOL005008 | Glycyrrhiza flavonol A | 138.45 | Gancao | |
| MOL004905 | Glyuranolide | 138.35 | Gancao | |
| MOL004856 | Gancaonin A | 134.73 | Gancao | |
| MOL004857 | Gancaonin B | 133.78 | Gancao | |
| Mpro | MOL001320 | Amygdalin | 164.17 | Kuxingren |
| MOL004876 | Glycyrrhizin | 159.87 | Gancao | |
| MOL002372 | Spinacen | 152.57 | Kuxingren | |
| MOL004935 | Sigmoidin-B | 149.57 | Gancao | |
| MOL004806 | Euchrenone | 148.04 | Gancao | |
| MOL005001 | Gancaonin H | 146.33 | Gancao | |
| MOL004805 | Shinflavanone | 143.99 | Gancao | |
| MOL004949 | Isolicoflavonol | 142.35 | Gancao | |
| MOL005007 | Glyasperins M | 140.04 | Gancao | |
| MOL000497 | Licochalcone a | 139.55 | Gancao | |
| RdRp | MOL001320 | Amygdalin | 144.05 | Kuxingren |
| MOL002311 | Glycvrol | 142.96 | Gancao | |
| MOL004935 | Sigmoidin B | 140.41 | Gancao | |
| MOL005008 | Glycyrrhiza flavonol A | 139.96 | Gancao | |
| MOL004948 | Isoglycyrol | 139.29 | Gancao | |
| MOL002372 | Spinacen | 139.21 | Kuxingren | |
| MOL004857 | Gancaonin B | 138.63 | Gancao | |
| MOL004904 | licopyranocoumarin | 137.38 | Gancao | |
| MOL004863 | Gancaonin L | 135.91 | Gancao | |
| MOL004980 | Inflacoumarin A | 135.79 | Gancao |