Table 1 The ΔGbind components for the wild-type and mutant EGFR–ligand complexes after 100-ns molecular dynamics simulations (kcal/mol).
Systems | ΔEvdw | ΔEele | ΔGele, sol | ΔGnpol, sol | ΔGbind |
|---|---|---|---|---|---|
EGFR− Mangiferin | -43.36 (4.1) | -62.96 (8.5) | 79.02 (6.1) | -6.36 (0.18) | -33.67 (3.6) |
EGFR− Silybin | -40.85 (4.5) | -35.37 (8.0) | 53.07 (7.0) | -5.84 (0.40) | -28.99 (4.1) |
EGFR− Gefitinib | -50.81 (3.2) | -135.23 (16.1) | 150.10 (15.0) | -6.37 (0.33) | -42.33 (4.0) |
EGFRL858R−Mangiferin | -45.53 (3.5) | -41.77 (8.0) | 62.54 (8.5) | -6.30 (0.22) | -31.08 (3.5) |
EGFRL858R−Silybin | -53.07 (3.2) | -34.80 (7.5) | 60.52 (6.5) | -6.95 (0.20) | -34.30 (3.4) |
EGFRL858R−Gefitinib | -47.75 (3.1) | -121.99 (14.0) | 135.95 (13.0) | -6.13 (0.32) | -39.94 (3.5) |
EGFRT790M, L858R−Mangiferin | -36.51 (3.3) | -24.85 (9.5) | 46.72 (8.7) | -5.06 (0.35) | -19.71 (3.2) |
EGFRT790M, L858R−Silybin | -44.40 (3.1) | -36.06 (8.7) | 46.27 (7.0) | -6.10 (0.25) | -32.71 (3.5) |
EGFRT790M, L858R−Gefitinib | -54.35 (3.0) | -116.14 (14.0) | 130.75 (13.5) | -6.87 (0.30) | -46.62 (3.8) |
EGFRG719S−Mangiferin | -40.04 (3.9) | -50.43 (12.0) | 68.57 (10.0) | -5.70 (0.17) | -27.62 (4.0) |
EGFRG719S−Silybin | -48.12 (3.5) | -35.51 (11.0) | 58.54 (8.0) | -6.29 (0.30) | -30.79 (3.1) |
EGFRG719S−Gefitinib | -49.72 (3.0) | -145.91 (14.0) | 158.74 (13.0) | -6.50 (0.35) | -43.40 (3.5) |
HER2− Mangiferin | -42.55 (3.5) | -43.52 (9.0) | 64.34 (8.0) | -5.75 (0.50) | -27.49 (4.0) |
HER2− Silybin | -51.85 (3.0) | -31.70 (6.5) | 58.33 (5.0) | -6.77 (0.30) | -32.00 (3.0) |
HER2− Gefitinib | -68.72 (4.3) | -20.93 (14.0) | 35.97 (14.0) | -8.7 (0.30) | -50.05 (4.1) |
HER2− T798M−Mangiferin | -46.85 (3.3) | -43.64 (11.0) | 65.53 (10.4) | -6.32 (0.35) | -31.29 (3.6) |
HER2− T798M−Silybin | -45.47 (4.3) | -38.84 (10.5) | 59.31 (8.5) | -6.07 (0.45) | -31.09 (4.0) |
HER2− T798M−Gefitinib | -53.62 (4.5) | -19.28 (10.0) | 42.45 (11) | -7.03 (0.60) | -37.49 (4.5) |
