Table 3.
Key protein receptor and small molecule ligand information in molecular docking.
| Target | PBD ID | Center coordinates | Compound Mol ID | PubChem ID | Compound | Molecular formula |
|---|---|---|---|---|---|---|
| IL-1β | 3E4C | -1.891, -8.649, -3.74 | SMIT00105 | 311 | Citric acid | C6H8O7 |
| CXCL8 | 6I31 | 10.542, 26.563, 1.843 | SMTT11560 | 21679042 | Deoxyandrographolide | C20H30O4 |
| CCL20 | 1M8A | 2.981, -2.117, -3.049 | MOL000098 | 5280343 | Quercetin | C15H10O7 |
| PTGS2 | 3NT1 | -33.195, -39.47, -43.669 | MOL000006 | 5280445 | Luteolin | C15H10O6 |
| CXCL2 | 5OB5 | -24.872, 26.569, -5.476 | MOL000422 | 5280863 | Kaempferol | C15H10O6 |