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Egyptian Journal of Medical Human Genetics

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

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