Table 4.
Molecular docking scores of the five core compounds and four targets.
| Target | PDB ID | Compound | Affinity/(kcal·mol−1) | Grid Center | Grid Size |
|---|---|---|---|---|---|
| NF-κB1 | 1U36 | Dexamethasone | −9.17 | (50.11, 22.21, 3.56) | (90, 78, 66) |
| 1U36 | Oleanolic acid | −6.6 | (50.11, 22.21, 3.56) | (90, 78, 66) | |
| 1U36 | Syringic acid | −3.87 | (50.11, 22.21, 3.56) | (90, 78, 66) | |
| MAPK1 | 4S31 | Ulixertinib | −7.17 | (−3.24, 7.31, 46.47) | (98, 76, 106) |
| 4S31 | Oleanolic acid | −8.14 | (−3.24, 7.31, 46.47) | (98, 76, 106) | |
| 4S31 | Ferulic acid | −4.57 | (−3.24, 7.31, 46.47) | (98, 76, 106) | |
| 4S31 | Oleic acid | −3.15 | (−3.24, 7.31, 46.47) | (98, 76, 106) | |
| PTGTS2 | 5F19 | Rofecoxib | −7.08 | (22.29, 44.99, 39.17) | (62, 62, 84) |
| 5F19 | Oleanolic Acid | −10.31 | (22.29, 44.99, 39.17) | (62, 62, 84) | |
| 5F19 | Caffeic acid | −5.83 | (22.29, 44.99, 39.17) | (62, 62, 84) | |
| 5F19 | Syringic acid | −5.6 | (22.29, 44.99, 39.17) | (62, 62, 84) | |
| 5F19 | Oleic acid | −5.27 | (22.29, 44.99, 39.17) | (62, 62, 84) | |
| 5F19 | Ferulic acid | −5.2 | (22.29, 44.99, 39.17) | (62, 62, 84) | |
| TNF-α | 2AZ5 | Caffeic acid | −5.37 | (−13.12, 69.19, 26.69) | (54, 52, 62) |