Table 7.
The calculated ΔGBind (in kcal/mol) of 7k, 7l, and 7m inside the kinase domains of both EGFR and BRAF (A and B, respectively) in comparison with the previously reported co-crystalized inhibitors (i.e., Erlotinib and Vemurafenib, respectively)
| Energy Component | 7k | 7l | 7m | Erlotinib | Vemurafenib | |||
|---|---|---|---|---|---|---|---|---|
| EGFR | BRAF | EGFR | BRAF | EGFR | BRAF | EGFR | BRAF | |
| ΔG gas | -49.3409 | -53.6574 | -54.9876 | -53.6723 | -41.8203 | -49.5564 | -48.1047 | -48.4837 |
| ΔG solv | 14.8213 | 16.4637 | 16.7483 | 17.3443 | 11.2943 | 14.4463 | 13.6452 | 16.3827 |
| ΔG TOTAL | -34.5196 | -38.2393 | -38.2393 | -36.328 | -30.526 | -35.1101 | -34.4595 | -32.101 |