Table 2.
Molecular docking results of CASP3, NOS3, VEGFA, TNF, PTGS2, TP53 and their reverse screened chemical components.
| MOL ID | Ingredient name | Target | Binding energy/kcal·mol−1 |
|---|---|---|---|
| MOL000422 | kaempferol | PTGS2 | −9.4 |
| MOL002714 | baicalein | PTGS2 | −9.4 |
| MOL000417 | Calycosin | PTGS2 | −9.4 |
| MOL001792 | DFV | PTGS2 | −9.2 |
| MOL000392 | formononetin | PTGS2 | −9.1 |
| MOL002712 | 6-Hydroxykaempferol | PTGS2 | −9.1 |
| MOL000239 | Jaranol | PTGS2 | −9.1 |
| MOL002721 | quercetagetin | PTGS2 | −9.1 |
| MOL000006 | luteolin | PTGS2 | −8.8 |
| MOL000358 | beta-sitosterol | PTGS2 | −8.6 |
| MOL002757 | 7,8-dimethyl-1H-pyrimido [5,6-g] quinoxaline-2,4-dione | PTGS2 | −8.6 |
| MOL000379 | 9,10-dimethoxypterocarpan-3-O-β-D-glucoside | PTGS2 | −8.5 |
| MOL005344 | ginsenoside rh2 | PTGS2 | −8.3 |
| MOL000442 | 1,7-Dihydroxy-3,9-dimethoxy pterocarpene | PTGS2 | −8.1 |
| MOL000371 | 3,9-di-O-methylnissolin | PTGS2 | −8.1 |
| MOL002140 | Perlolyrine | PTGS2 | −8.1 |
| MOL000380 | (6aR,11aR)-9,10-dimethoxy-6a, 11a-dihydro-6H-benzofurano [3,2-c] chromen-3-ol | PTGS2 | −8.0 |
| MOL002135 | Myricanone | PTGS2 | −8.0 |
| MOL002694 | 4-[(E)-4-(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene) but-2-enylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one | PTGS2 | −7.4 |
| MOL000098 | quercetin | PTGS2 | −7.3 |
| MOL000296 | hederagenin | PTGS2 | −7.0 |
| MOL002157 | wallichilide | PTGS2 | −6.9 |
| MOL000449 | Stigmasterol | PTGS2 | −6.6 |
| MOL000378 | 7-O-methylisomucronulatol | PTGS2 | −6.6 |
| MOL002717 | qt_carthamone | PTGS2 | −6.4 |
| MOL001494 | Mandenol | PTGS2 | −5.6 |
| MOL000098 | quercetin | NOS3 | −9.7 |
| MOL000358 | beta-sitosterol | CASP3 | −9.6 |
| MOL000006 | luteolin | CASP3 | −9.0 |
| MOL005344 | ginsenoside rh2 | CASP3 | −7.9 |
| MOL002773 | beta-carotene | CASP3 | −7.6 |
| MOL000422 | kaempferol | CASP3 | −7.4 |
| MOL000098 | quercetin | CASP3 | −7.2 |
| MOL000006 | luteolin | TP53 | −7.1 |
| MOL002714 | baicalein | TP53 | −7.1 |
| MOL000098 | quercetin | TP53 | −6.3 |
| MOL000098 | quercetin | TNF | −6.7 |
| MOL000006 | luteolin | TNF | −6.6 |
| MOL000422 | kaempferol | TNF | −6.4 |
| MOL005344 | ginsenoside rh2 | TNF | −6.3 |
| MOL000006 | luteolin | VEGFA | −7.9 |
| MOL002773 | beta-carotene | VEGFA | −7.0 |
| MOL000098 | quercetin | VEGFA | −6.3 |