TABLE 1.
The docking score and C Score of baicalin and key target proteins.
| Target | PDB ID | Total score | D score | PMF score | G score | CHEM score | C score | Amino acid residues |
|---|---|---|---|---|---|---|---|---|
| TNF | 6OP0 | 9.24 | -160.82 | -100.62 | -236.93 | -22.96 | 4 | LYS98 GLN61 TYR119 PRO117 GLU116 |
| PTGS2 | 4RS0 | 6.77 | -153.39 | -109.64 | -211.65 | -23.78 | 4 | SER451 THR212 ASN382 VAL447 HIS386 THR206 |
| EGFR | 3W33 | 6.26 | -152.79 | -65.87 | -264.18 | -25.15 | 3 | ASP800 CYS797 MET793 |
| PIK3CA | 5SXI | 5.44 | -131.05 | -53.18 | -205.12 | -19.61 | 5 | SER673 GLU710 HIS676 ASP843 GLN475 |
| FGF2 | 4OEE | 4.70 | -64.71 | -25.24 | -124.03 | -2.58 | 2 | LYS125 ARG120 GLY133 LYS135 ASN27 |
| MAPK14 | 2ZAZ | 4.39 | -119.26 | -70.21 | -148.48 | -14.61 | 5 | GLY31 ASP168 GK1362 LYS53 |
| CASP3 | 1GFW | 3.91 | -104.75 | -31.03 | -147.58 | -19.57 | 3 | ASP40 SER36 ASN35 ASP34 |
| IL2 | 1M4A | 2.44 | -94.43 | -0.90 | -142.15 | -10.22 | 4 | LYS35 ARG38 LEU72 |