Table 2.
Results of molecular docking between bioactive compounds and core targets.
| Target | Binding energy (kcal/mol) | Grid box | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ligand | MOL000006 | MOL000098 | MOL001790 | MOL002929 | MOL005146 | MOL005147 | MOL005169 | MOL005188 | MOL005195 | MOL005209 | MOL005211 | X | Y | Z | |
| MAPK8 | -6.7 | -8.0 | -7.9 | -7.7 | -7.0 | -6.2 | -6.4 | -6.5 | -6.1 | -6.5 | -5.8 | -4.9 | 21.09 | 9.691 | 31.723 |
| EGFR | -8.3 | -8.5 | -8.5 | -8.9 | -7.1 | -7.5 | -7.5 | -8.1 | -7.7 | -6.4 | -8.3 | -4.6 | -51.608 | -0.456 | -22.4 |
| AKT1 | -12.9 | -8.9 | -8.9 | -10.0 | -8.0 | -8.7 | -8.4 | -10.2 | -8.6 | -9.2 | -5.7 | -8.5 | -11.688 | -14.389 | 13.487 |
| SRC | -6.4 | -6.2 | -5.8 | -6.7 | -5.6 | -5.3 | -5.3 | -5.7 | -6.3 | -4.8 | -5.7 | -6.1 | -1.417 | 20.293 | -6.568 |
| ESR1 | -11.5 | -8.7 | -8.4 | -3.0 | -7.2 | -6.8 | -7.9 | -2.7 | -4.7 | -3.3 | -5.8 | -0.4 | 15.683 | 22.798 | 33.284 |
| RELA | -8.3 | -8.8 | -8.8 | -8.8 | -8.8 | -8.9 | -8.6 | -7.6 | -8.7 | -7.5 | -9.5 | 3.0 | 63.345 | 19.545 | 10.383 |
| RAC1 | -9.2 | -7.1 | -7.1 | -7.3 | -6.9 | -6.7 | -6.5 | -6.7 | -7.3 | -5.6 | -5.9 | -6.1 | 17.263 | -33.71 | -23.989 |
| IGF1R | -10.7 | -7.7 | -7.5 | -3.4 | -6.6 | -6.5 | -6.9 | -5.7 | -6 | -7.0 | 0.7 | 5.9 | 7.48 | 1.242 | 21.691 |
| PIK3R1 | -10.7 | -8.6 | -8.6 | -9.3 | -7.1 | -7.4 | -7.0 | -8.6 | -7.7 | -6.0 | -7.9 | -6.6 | 0.97 | 113.523 | 18.684 |