Table 2.
Theoretical binding site in thrombin model.
| Group | Compound | IC50 ±SD (μM) |
-Cdocker_ Energy |
-Cdocker_ Interaction_ Energy |
Number of Hydrogen Bonds | Residue |
|---|---|---|---|---|---|---|
| Strong inhibitor | Myricetin | 56.5 ± 2.1 | 36.2 | 37.7 | 5 | LYS60F, TYR60A, SER195, CYS191, GLY216 |
| Scutellarein | 70.8 ± 2.7 | 35.1 | 35.7 | 4 | ALA190, ASP189, TRP215, SER195 | |
| Isorhamnetin | 72.2 ± 4.8 | 29.2 | 35.1 | 9 | ALA190, ASP189, GLY226, GLU192, SER195, TRP215, SER214, CYS191, CYS220 | |
| Myricitrin | 79.5 ± 3.4 | 17.4 | 50.3 | 10 | GLY226, ASP189, SER214 *, GLY219, TRP215 *, ALA190, CYS191, CYS191, HIS57 *, TRP60D * |
|
| Baicalin | 88.6 ± 8.2 | 20.5 | 40.0 | 5 | ALA190, CYS191, TRP215, GLY193, SER195 | |
| Apigenin | 96.2 ± 10.0 | 25.9 | 30.8 | 2 | TRP60D, TYR60A | |
| Hydroxygenkwanin | 99.7 ± 5.5 | 33.6 | 38.6 | 3 | HIS54, LYS60F, SER195 | |
| Moderate inhibitor | Kaempferol | 107 ± 2 | 33.6 | 40.2 | 6 | CYS220, CYS191, SER214, TRP215, ALA190, GLY226 |
| Hispidulin | 126 ± 6 | 29.5 | 38.2 | 7 | TRP60D, SER214, TRP215, CYS191, ALA190, HIS57, SER195 | |
| Diosmetin | 131 ± 14 | 31.41 | 38.4 | 5 | SER195, TYR60A, HIS57, LYS60F, HIS57, | |
| herbacetin | 133 ± 4 | 31.0 | 31.2 | 5 | CYS191, TRP215, GLU192, HIS57, TYR60A, | |
| Luteolin | 146 ± 10 | 31.5 | 36.6 | 6 | CYS220, CYS191, SER214, TRP215, ALA190, GLU192 | |
| luteoloside | 155 ± 18 | 14.1 | 45.4 | - | - | |
| galangin | 159 ± 0 | 27.5 | 32.1 | 5 | HIS57, HIS57, ALA190, CYS220, CYS191 | |
| fisetin | 175 ± 18 | 33.4 | 36.2 | CYS191, SER195, LYS60F, TYR60A, TRP215 |
*: the H-bonding interactions of 2GDE and the OH groups of sugars for myricitrin.