Table 1 Docking scores and relevant results of hub targets and key compounds of GZD
Compound | Compound 2D structure | Target | Structure with initial ligand | Total score | Amino acid residue | The number of hydrogen bond |
|---|---|---|---|---|---|---|
Quercetin |
| IL-6 |
| 4.81 | GLU93, LYS66, ASN144 | 3 |
Kaempferol |
| IL-6 |
| 4.66 | LEU64, ASP140 | 2 |
Quercetin |
| CCL2 |
| 5.83 | THR10, SER33, ARG30 | 3 |
Kaempferol |
| CCL2 |
| 4.95 | PRO8, SER33, THR10, THR32 | 4 |
Quercetin |
| IL-1β |
| 5.12 | LEU24, LEU81 | 2 |
Kaempferol |
| IL-1β |
| 5.9 | LEU25, VAL131 | 2 |
β-sitosterol |
| IL-1β |
| 7.49 | ASN22, ASN23, LYS40 | 3 |
Quercetin |
| MMP-9 |
| 6.85 | LEU188, ALA189, LEU222, ALA242 | 4 |
Kaempferol |
| MMP-9 |
| 6.08 | ALA242, ARG249 | 2 |
Kaempferol |
| MMP-2 |
| 4.94 | LEU116, ILE141, THR145 | 3 |
