Table 3 Types of interactions of newly designed EGFR inhibitors
From: Computer-aided design of some quinazoline analogues as epidermal growth factor receptor inhibitors
Entry | Binding affinities (kcal/mol) | Hydrogen bond | Bond distance (Å) | Hydrophobic and other interactions |
|---|---|---|---|---|
SDD1 | −9.6 | LEU778, LEU703, ALA767, LYS852, LYS852, and PRO772 | 2.40, 1.87, 2.79, 2.96, 2.61, and 3.32 | ALA1013, TYR1016, TYR1016, ASP770, ASP1014, ALA702, LEU703, ARG776, LEU1017, PRO772, and ALA702 |
SDD2 | −9.5 | CYS797 | 2.95 | LEU718, MET766, LYS728, VAL726, ALA743, LEU844, and LYS745 |
SDD3 | −10.3 | LEU778, LEU703, ALA767, ASN771, and LYS852 | 2.75, 1.83, 2.99, 2.35, and 1.79 | ASP1014, TYR1016, ASP770, LEU703, ARG776, PRO772, and ALA702 |
SDD4 | −10.4 | LEU703, LEU778, ALA767, ASN771, LYS852, and HIS850 | 1.79, 2.79, 2.96, 2.36, 1.79, and 3.58 | TYR1016, ASP770, ASP1014, ASN771, LEU703, ALA702, ARG776, and PRO772 |
SDD5 | −10.2 | LEU703, LEU778, ALA767, ASN771, and LYS852 | 1.79, 2.74, 2.95, 2.38, and 1.79 | ASP1014, TYR1016, ASP770, LEU703, ALA702, ARG776, and PRO772 |
SDD6 | −9.5 | THR790, MET793, and CYS797 | 2.14, 2.19, and 2.95 | PHE795, GLY796, CYS797, LYS745, LEU844, ALA743, LYS745, LEU718, and HIS805 |
Gefitinib | −7.5 | GLN791 and GLY796 | 3.37 and 3.52 | ASP855, LYS745, VAL726, LEU718, ALA743, CYS797, ARG841, LEU844, and PHE723 |