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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