Table 4. Docking results against BRAFV600E (PBD = 2FB8) and TPSA.
| Compound | ΔG (kcal mol−1) | GBVI/WSA ΔG (kcal mol−1) | RMSD (Å) | TPSA (Å2) | Interacted residues |
|---|---|---|---|---|---|
| 4a | −8.16 | −38.3 | 1.6 | 93.4 | Ile463, Asp594, Glu501 |
| 4b | −6.45 | −30.75 | 2.75 | 84.6 | Trp531, Asp594 |
| 4c | −8.77 | −38.91 | 2.59 | 84.6 | Asp594, Ile463 |
| 4d | −8.57 | −42.5 | 1.2 | 93.4 | Cys532 |
| 4e | −6.37 | −30.89 | 2.7 | 84.6 | Trp531 |
| 4f | −9.04 | −41.35 | 1.44 | 84.6 | Phe593, Cys532 |
| 4g | −8.82 | −39.05 | 1.41 | 93.4 | Cys532, Ala481, Lys483 |
| 4h | −7.54 | −35.62 | 2.35 | 84.6 | Trp531, Cys532 |
| 4i | −9.1 | −41.39 | 1.37 | 84.6 | Trp531, Phe583 |
| 4j | −9.50 | −44.62 | 1.26 | 102.6 | Asp594, Thr529 |
| 5a | −8.17 | −37.08 | 1.26 | 93.4 | Ile463, Glu501 |
| 5b | −7.66 | −35.21 | 2.4 | 84.6 | Asn581, Asp594 |
| 5c | −9.09 | −41.45 | 1.79 | 84.6 | Ile463 |
| 5d | −8.52 | −38.46 | 1.04 | 93.4 | Cys532, Trp531, Asp594 |
| 5e | −8.07 | −37.5 | 2.5 | 84.6 | Ile563, Ala481 |
| 5f | −9.08 | −41.72 | 1.68 | 84.6 | Cys532, Trp531 |
| 5g | −8.26 | −38.02 | 1.86 | 93.4 | Cys532, Ala481, Lys483 |
| 5h | −8.83 | −38.55 | 1.41 | 84.6 | Trp531, Cys532 |
| 5i | −9.11 | −41.98 | 0.82 | 84.6 | Phe593, Cys532 |
| 5j | −8.92 | −41.36 | 2.72 | 102.6 | Cys532, Ile463, Lys481 |
| 6a | −8.09 | −34.05 | 1.6 | 93.4 | Ile463, Asp594 |
| 6b | −6.85 | −30.55 | 2.76 | 84.6 | Asn581 |
| 6c | −8.59 | −38.87 | 1.28 | 84.6 | Ile463, Asp594 |
| 6d | −8.20 | −38.42 | 1.52 | 93.4 | Cys532, Ala481, Lys483 |
| 6e | −8.03 | −34.35 | 1.44 | 84.6 | Trp531, Cys532 |
| 6f | −8.75 | −42.11 | 1.65 | 84.6 | Trp531, Phe583 |
| 6g | −8.04 | −37.66 | 1.27 | 93.4 | Cys532, Ala481, Lys483 |
| 6h | −7.46 | −34.79 | 2.5 | 84.6 | Trp531, Cys532 |
| 6i | −8.72 | −39.11 | 1.27 | 84.6 | Trp531, Phe583 |
| 6j | −8.65 | −38.87 | 1.22 | 102.6 | Ile463, Lys481 |
| SB-590885 | −8.66 | −43.54 | 0.95 | 86.6 | Cys532, Ile463, Glu501 |
| Sorafenib | −8.26 | −42.93 | 0.97 | 92.36 | Cys532, Asp594, Glu501 |