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Table 5 The interactions of the designed compounds in the active site of the EGFR receptor

From: Structure-based design of some quinazoline derivatives as epidermal growth factor receptor inhibitors

Ligand receptor (3IKA) Binding energy (kcal/mol) Hydrogen bond Bond distance (Å) Hydrophobic and other interactions
1 10 ASP855, GLN791, & GLY796 2.79452, 3.28946, & 3.4809 LYS745 (3), ASP855, LEU718 (2), ALA743, LEU844, VAL726, & LEU858
2 9.9 GLN791 & GLY796 3.11371 & 3.36776 LYS745, ASP855, LEU844, PHE723, LEU718 (2), LEU747, ALA755, VAL726, & ALA743
3 9.7 GLN791 & GLY796 3.09658 & 3.39629 LYS745 (2), ASP855, LEU844, PHE723, LEU718 (2), ALA743, VAL726, & LEU858
4 9.5 GLN791 & GLY796 3.18431 & 3.36247 LYS745 (2), ASP855, PHE723, LEU718 (2), LYS875, ALA743, LEU844, VAL726, & LEU858
5 9.8 LYS875, GLN791, PRO794, & GLY796 2.42771, 3.15611, 3.72875, & 3.37413 LYS745 (2), ASP855, PHE723, LEU718 (2), ALA743, LEU844, VAL726, & LYS875
6 10 ASP855, GLN791 &
GLY796
2.65139, 3.25938, & 3.49579 LYS745 (3), ASP855, LEU844, LYS875, LEU718 (2), PRO877, LEU858 (2), ALA743, & VAL726
7 10 ASP855, GLN791, & GLY796 2.67073, 3.26813, &
3.45576
LYS745 (3), ASP855, LEU718 (2), ALA743, LEU844, VAL726, & LEU858
8 9.6 ASP855 & MET793 2.50235 & 2.32716 ASP855, LEU718, LEU844, MET790, PHE723, VAL726, CYS797, & ALA743
9 9.7 ASN842, ASP837, MET793, ARG841, THR854, & PHE723 2.30969, 2.79936, 2.57049, 3.06555, 2.9311, & 2.86845 ASP855, LEU718, GLY796, LEU844 (2), VAL726, LYS745, MET790 (2), LYS875, CYS797, & ALA743
10 10.2 ASP855, ARG841, LYS875, GLN791, & GLY796 2.25702, 2.53282, 2.46915, 3.18433, & 3.47632 LYS745 (2), ASP855, LEU844, LEU718 (2), PRO877 (2), LYS875, VAL726, ALA743, & LEU858
11 10 ASP855, GLN791, PRO794, & GLY796 2.74058, 3.225, 3.72385, & 3.34475 LYS745 (3), ASP837, ASP855, LEU718 (2), ALA743, LEU844, VAL726, & LEU858
12 9.5 ARG841, GLN791, PRO794, & GLY796 2.67415, 3.15579, 3.7195, & 3.31756 LYS745, ASP855, PHE723, LEU718 (2), ALA743, LEU844, VAL726, & LYS745
13 9.5 MET793, MET793, & LEU718 2.7385, 2.00214, & 3.73657 LYS745, ASP855, LEU718 (3), CYS797 (2), ARG841, ALA743, LEU844, VAL726, & ARG841
14 10.1 GLN791, GLY796, & PRO877 3.09152, 3.40727, & 3.29649 ASP837 (2), LYS745 (3), ASP855, LEU844, PHE723, PRO877, LEU718 (2), ALA743, VAL726, & LEU858
15 9.6 GLN791 & GLY796 3.07325 & 3.69825 LYS745 (2), ASP85, LEU844, PHE723, LEU718 (2), VAL726, ALA743, & LEU747
16 10.1 ARG841, ARG841, GLN791, & GLY796 2.90956, 2.69717, 3.21588, & 3.44122 LYS745 (3), ASP837, ASP855, LEU718 (2), LYS875, PRO877, VAL726, ALA743, LEU844, & LEU858
Afatinib 7.9 GLN791, LEU718, ASP800, LEU718, MET793, & GLY796 3.01018, 3.78965, 3.63169, 3.54526, 3.11324, & 3.34059 ASP855, LYS745, LEU718 (2), VAL726 (2), ALA743, LEU844, & PHE723