Table 6.
Results of the docking compounds 7e, 7g, 7h, 7k-n, 7p, 7q, and 7v into the active sites of EGFR (PDB ID: 1M17) and BRAFV600E (PDB ID: 3OG7) in comparison with their co-crystallized ligands
| Compound | Docking score EGFR | Docking score BRAFV600E |
Interactions | |||
|---|---|---|---|---|---|---|
| H-bonding | Hydrophobic | |||||
| EGFR | BRAF | EGFR | BRAF | |||
| 7e | -8.4 | -8.5 | - |
SER-87, HIS-91 |
PHE-699, VAL-702 |
VAL-23, LEU-66 |
| 7g | -9.2 | -9.4 | - |
SER-87, HIS-91 |
PHE-699, LEU-834, LEU-820, |
ILE-15, VAL-23 |
| 7h | -9.2 | -9.9 | - |
CYS-84, SER-87, HIS-91 |
VAL-702, LEU-834 |
ILE-15, VAL-23, LEU-66 |
| 7k | -10.6 | -9.8 | MET-769, ASP-831 |
THR-81, CYS-84, SER-87, HIS-91 |
PHE-699, VAL-702, LEU-820, LEU-834 |
ILE-15, VAL-23, LEU-66 |
| 7l | -10.7 | -9.9 | MET-769, ASP-831 |
THR-81, CYS-84, HIS-91 |
PHE-699, VAL-702, LEU-820, LEU-834 |
ILE-15, VAL-23, LEU-66 |
| 7m | -10.4 | -9.9 | MET-769, ASP-831 |
THR-81, CYS-84, |
PHE-699, VAL-702, LEU-820, LEU-834 |
ILE-15, VAL-23, LEU-66 |
| 7n | -10.1 | -9.5 | MET-769 |
THR-81, CYS-84 |
PHE-699, LEU-820, LEU-834 |
ILE-15, VAL-23, LEU-66 |
| 7p | -9.1 | -9.0 | - | THR-81 |
PHE-699, VAL-702, LEU-820 |
ILE-15, VAL-23 |
| 7q | -8.8 | -9.1 | MET-769 | CYS-84 |
PHE-699, VAL-702, LEU-820 |
VAL-23, LEU-66 |
| 7v | -9.3 | -9.1 | ASP-831 |
THR-81, CYS-84 |
PHE-699, LEU-820, LEU-834 |
VAL-23, LEU-66 |
| Erlotinib | -9.7 | -9.5 | MET-769 | - |
LEU-694, VAL-702 LEU-820 |
- |
| Vemurafenib | - | -9.6 | - |
GLN-82, CYS-84 |
- |
ILE-15, VAL-23, LYS-35, PHE-48 |