TABLE 3.
Molecular docking of the core targets with its corresponding CR phytochemicals.
| Ligands | Targets | PDB ID | Score (kcal/mol) |
|---|---|---|---|
| Senkyunolide I | PTGS2 | 5F19 | −5.53 |
| Ferulic acid | PTGS2 | 5F19 | −5.11 |
| Z-ligustilide | PTGS2 | 5F19 | −4.54 |
| Butylidenephthalide | PTGS2 | 5F19 | −4.54 |
| Neocnidilide | PTGS2 | 5F19 | −4.26 |
| Neocnidilide | IL1B | 5R85 | −6.43 |
| Senkyunolide A | IL1B | 5R85 | −6.32 |
| Levistilide A | CXCL8 | 1ILQ | −6.59 |
| Coniferyl ferulate | MMP9 | 2OW0 | −7.91 |
| Ferulic acid | MMP9 | 2OW0 | −7.04 |
| L-Tryptophan | MMP9 | 2OW0 | −6.38 |
| Vanillic acid | MMP9 | 2OW0 | −6.35 |
| Caffeic acid | MMP9 | 2OW0 | −6.15 |