Table 1. Molecular docking results for Ding Chuan Tang-compounds and target proteins with affinity scores ≥−9.0 kcal/mol.
| Target protein Crystal complex (n = total compounds docked) |
Ding chuan tang herbal ingredient | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Ginkgo biloba L. (Bai Guo) | Ephedra sinica Stapf (Ma Huang) | Perilla frutescens (L.) Britton (Su Zi) |
Glycyrrhiza uralensis Fisch (Gan Cao) |
Tussilago farfara L. (Kuan Dong Hua) |
Prunus armeniaca L. (Xing Ren) |
Morus alba L. (Sang Bai Pi) |
Scutellaria baicalensis Georgi (Huang Qin) | Pinellia ternata (Thunb.) Makino (Ban Xia) | |
| ESR1_3erd (n = 1) |
1 | ||||||||
| ESR1_2yja (n = 2) |
1 | 1 | |||||||
| ESR1_2jfa (n = 6) |
4 | 2 | |||||||
| KDR_3vo3 (n = 88) |
3 | 3 | 8 | 44 | 2 | 20 | 7 | 1 | |
| KDR_3vhe (n = 78) |
5 | 1 | 7 | 39 | 1 | 14 | 9 | 2 | |
| KDR_3cjg (n = 52) |
3 | 1 | 3 | 26 | 2 | 14 | 2 | 1 | |
| KDR_3cjf (n = 18) |
2 | 1 | 6 | 1 | 7 | 1 | |||
| LTA4H_4dpr (n = 122) | 10 | 4 | 7 | 59 | 3 | 1 | 21 | 13 | 4 |
| LTA4H_3fts (n = 54) |
7 | 1 | 8 | 22 | 9 | 2 | 5 | ||
| PDE4D_1xom (n = 82) | 2 | 3 | 48 | 3 | 1 | 17 | 5 | 3 | |
| PDE4D_1tbb (n = 63) | 3 | 3 | 29 | 2 | 1 | 19 | 3 | 3 | |
| PDE4D_1tb7 (n = 59) | 2 | 1 | 3 | 25 | 1 | 1 | 17 | 7 | 2 |
| PDE4D_1zkn (n = 78) | 2 | 2 | 45 | 2 | 1 | 18 | 5 | 3 | |
| PPARG_5slg(1) (n = 36) | 2 | 2 | 12 | 15 | 4 | 1 | |||
| PPARG_4jaz (n = 71) | 4 | 1 | 6 | 34 | 1 | 17 | 5 | 3 | |
| PPARG_3sz1_MYR (n = 70) | 2 | 1 | 5 | 32 | 13 | 16 | 1 | ||
| PPARG_3sz1_LU (n = 69) | 2 | 1 | 5 | 32 | 13 | 15 | 1 | ||
| PPARG_3adx (n = 66) | 3 | 5 | 37 | 1 | 14 | 5 | 1 | ||
Note:
ESR1, Estrogen receptors alpha; KDR, Kinase insert domain receptor; LTA4H, Leukotriene A4 hydrolase; PDE4D, cAMP-specific 3’,5’-cyclic phosphodiesterase 4D; PPARG, Peroxisome proliferator-activated receptor gamma.