Table 6.
Glide XP dock score and binding free energy of promising compounds with human EGFR (PDB ID: 1M17) protein.
| Compounds | XP Docking Score (kcal/mol) |
Glide Emodel (kcal/mol) |
MMGBSA ΔG Bind (kcal/mol) |
Interacting Residues with Distance |
|---|---|---|---|---|
| 4a | −7.20 | −102.60 | −75.62 | Arg817(2.21 A°) a, Lys721(4.08 A°) d |
| 4b | −6.80 | −107.55 | −72.35 | Lys721(2.31 A°) d |
| 7d | −6.94 | −85.55 | −61.43 | Met769(1.77 A°) a, Phe771(4.90 A°) b, Lys405(4.52 A°) c |
| Erlotinib | −9.07 | −74.22 | −84.86 | Met769(1.98 A°) a,Cys773(1.43 A°) a |
a hydrogen bonding, b hydrophobic (π-π interaction), c salt bridge, d π-cation.