Skip to main content

Table 1 The binding affinities and different interactions of the top ten compounds and EGFR receptor

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

Ligand-receptor (3IKA)

Binding affinity (kcal/mol)

Hydrogen bond

Bond distance (Å)

Hydrophobic and electrostatic interactions

3

− 8.4

GLN791, UNK1, LYS745, CYS797, & GLY796

2.76935, 2.67256, 2.19566, 2.86768, & 3.27741

UNK1, LYS745, VAL726 (2), LYS745, & PHE723

5

− 9.1

GLN791, LYS745, CYS797, ASN842, PRO794, & GLY796

2.8768, 2.83195, 2.80635, 3.65564, 3.22827, & 3.2556

ASP855 (2), LEU718, VAL726 (2), & PHE723

6

− 9.3

GLN791, PRO794, & GLY796

2.87813, 3.44185, & 3.37399

LYS745, ASP855, PHE723, LEU718, & VAL726

7

− 9

GLN791, ASP855, CYS797, ASN842, PRO794, & GLY796

2.98981, 2.09941, 2.78308, 3.61807, 3.31544, & 3.23449

ASP855, VAL726 (2), LEU718, & PHE723

8

− 9.1

GLN791, ASP855 PRO794, & GLY796

2.92147, 2.69743, 3.3526, & 3.30683

LYS745, LEU718, & VAL726

9

− 8.3

UNK1

3.48721

LEU718 (2), LYS728, LEU792, VAL726, LEU844, & PHE723

12

− 8.5

GLN791, PRO794, & GLY796

2.91912, 3.33444, & 3.32438

ASP855, LYS745 (2), VAL726 (2), LEU718, & PHE723

22

− 8.8

GLN791, GLN791, ARG841, PRO794, & GLY796

3.04006, 3.10979, 3.52195, 3.44184, & 3.31464

LYS745, ASP855, PHE723, LEU718, VAL726, & LYS745

29

− 8.7

GLN791, PRO794, & GLY796

2.93488, 3.37212, & 3.30043

ASP855, LYS745 (2), LEU718, ARG841, VAL726 (2), & PHE723

34

− 8.6

GLN791, PRO794, GLY796, & ARG841

2.89571, 3.36852, 3.34267, & 3.44426

ASP855, LYS745 (2), LEU718, VAL726 (2), & PHE723