Table 4.
Ligand–protein complex interactions of the tested compounds 3a–e within the active site of BRAFV600E.
| Compd. | MOE Score kcal/mol |
Hydrogen Bond Interactions | Hydrophobic Interactions |
Other Interactions |
|---|---|---|---|---|
| Vemurafenib | −11.78 | Thr529 Gln530 Cys532 Asp594 Gly596 |
Trp531, Phe583, Cys532, Ile463, Thr592, val471, Lys483, Leu514 | Lys483 (ionic) |
| 3a | −8.08 | Lys483 | Phe583, Cys532, Thr592, val471, Lys483, Leu514 | Lys483 (Pi-cation) |
| 3b | −10.12 | Thr529 Cys532 Lys483 |
Trp531, Phe583, Cys532, Ile463, Thr592, val471, Lys483, Leu514 | Lys483 (ionic) Cys532 (Pi-H) |
| 3c | −9.27 | Thr529 Asp594 |
Trp531, Phe583, Cys532, Ile463, Thr592, val471, Lys483, Leu514 | Lys483 (ionic) |
| 3d | −9.14 | Thr529 | Trp531, Phe583, Cys532, Ile463, Thr592, val471, Lys483, Leu514 | Lys483 (ionic) |
| 3e | −10.40 | Thr529 Gly596 Cys532 Lys483 |
Trp531, Phe583, Cys532, Ile463, Thr592, val471, Lys483, Leu514, Gly596 | Val471 (Pi-H) Lys483 (ionic) Lys483 Pi-cation) |