Table 5 Contributions of the most crucial amino acid residues for the binding of S1, S4, and SOR to BRAF (kcal mol−1).

From: Targeted design, synthesis, molecular dynamics, ADME and in –vitro anticancer assessment of oxo-tetrahydro-pyrimidin-benzenesulfonamide hybrids as potential BRAFV600E inhibitors

S1

S4

SOR

Residue

ΔGbind

Residue

ΔGbind

Residue

ΔGbind

Phe583

−2.27

Phe583

−3.06

Phe583

−1.82

Trp531

−2.20

Trp531

−2.20

Ile463

−1.80

Ile463

−2.05

Ile463

−1.97

Val471

−1.47

Cys532

−1.60

Thr529

−1.87

Thr529

−1.20

Val471

−1.59

Cys532

−1.81

Leu514

−0.96

Leu514

−1.25

Val471

−1.51

His539

−0.92

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