Table 4.
Energy and RMSD values of the compounds binding to the target obtained in molecular docking analysis.
| Targets (PDB ID) | Compound | Binding energy (kcal/mol) | RMSD/LB | RMSD/UB |
|---|---|---|---|---|
| MMP9 (6ESM) | Luteolin | −10.6 | 0 | 0 |
| MMP9 (6ESM) | Quercetin | −10.4 | 0 | 0 |
| MMP9 (6ESM) | Wedelolactone | −8.8 | 0 | 0 |
| EGFR (3W2S) | Luteolin | −8.9 | 0 | 0 |
| EGFR (3W2S) | Quercetin | −8.8 | 0 | 0 |
| RELA (3QXY) | Luteolin | −8.9 | 0 | 0 |
| RELA (3QXY) | Quercetin | −8.9 | 0 | 0 |
| AKT1 (4EKL) | Luteolin | −8.5 | 0 | 0 |
| AKT1 (4EKL) | Quercetin | −8.7 | 0 | 0 |
| ESR1 (4XI3) | Demethylwedelolactone | −6.8 | 0 | 0 |
| ESR1 (4XI3) | 3′-O-Methylorobol | −6.6 | 0 | 0 |
| AR (1XJ7) | Luteolin | −8.3 | 0 | 0 |
| PTGS2 (5IKT) | Luteolin | −9.5 | 0 | 0 |
| AHR (5NJ8) | Quercetin | −7.4 | 0 | 0 |
| ABCG2 (6ETI) | Quercetin | −9.1 | 0 | 0 |
| CYP3A4 (4D75) | Quercetin | −8.9 | 0 | 0 |