Skip to main content

Table 2 The interactions of the molecules under investigation in the active site of EGFR receptor

From: Computational virtual screening and structure-based design of some epidermal growth factor receptor inhibitors

Complex Binding affinity (Kcal/mol) H Bond Bond distance (Å) Hydrophobic, electrostatic and Other Interactions
Complex 1 −8.2 LYS745
LYS875
GLY857
PHE723
2.4833
3.59309
3.72533
2.6702
ASP855, LEU718, PHE723 and LEU844
Complex 2 −8.0 ASP855
MET790
LYS745ASP855MET793GLY857PHE723
2.98309
2.54859
2.53945
3.28835
3.63827
3.69781
2.74564
ASP855, LEU718, PHE723 and LEU844
Complex 3 −8.3 LYS745ASN842ASP855ASP837GLY857
PHE723
2.55654
3.69674
3.46169
3.79142
3.5789
2.70142
ASP855, LEU718, PHE723, LEU718 and LEU844
Complex 4 −8.6 LYS745ASN842GLY857PHE723 2.57931
3.47241
3.71569
2.53735
ASP855, MET790, PHE723, LEU718(3), VAL726, ALA743 and LEU844 (2)
Complex 5 −8.4 MET790LYS745ASN842ASP855LYS875GLY857PHE723 2.63263
2.57166
3.5002
3.48749
3.7168
3.61079
2.69448
ASP855, LEU718 (2), PHE723, LEU792 and LEU844
Complex 6 −8.1 MET790ASP855LYS745LYS745
ASP855
GLY857
2.63344
2.45808
2.51691
2.75431
3.42724
3.68209
ASP855, LEU718, PHE723 and LEU844
Complex 7 −8.2 MET790LYS745ASN842GLY857PHE723 2.66828
2.50517
3.64733
3.71982
2.63929
ASP855, LEU718 (2), PHE723 and LEU844
Complex 8 −8.2 MET790LYS745ASP855LYS875GLY857PHE723 2.69124
2.49593
3.31777
3.56354
3.70766
2.66609
ASP855, PHE723, LEU718 (2)
and LEU844
Complex 9 −8.1 LYS745LYS745LYS87
GLY857
PHE723
2.47818
2.56406
3.79409
3.76916
2.6504
PHE723, LEU718 (2)
and LEU844
Complex 10 −8.2 LYS745LYS745ASP855LYS875GLY857 2.499
2.82934
3.37238
3.46133
3.67217
ASP855, LEU844, PHE723, and ALA743
Complex 11 −8.2 LYS745LYS745ASN842LYS875:GLY857 2.49654
2.73608
3.6529
3.53467
3.69398
ASP855, LEU844, PHE723
ALA743, MET790, LEU844, LEU718, and ALA743
Complex 12 −8.3 LYS745ASP855LYS875GLY857PHE723 2.57602
3.16711
3.67089
3.72071
2.58988
ASP855, PHE723, LEU718 (2), and LEU844
Complex 13 −8.3 LYS745LYS745ASP855GLY857 2.55105
2.7272
3.26506
3.67378
ASP855, LEU718, PHE723, LEU718, LEU792, MET793, LEU844, LEU844
Complex 14 −8.3 LYS745GLY796GLY857PHE723 2.5629
3.44018
3.67278
2.64954
ASP855, LEU718 (2), PHE723 and LEU844
Complex 15 −8.4 LYS745ASP855LYS875GLY79
GLY857
PHE723
2.61401
3.24347
3.63358
3.41857
3.69224
2.56581
ASP855, PHE723, LEU718 (2), and LEU844
Complex 16 −7.0 ASP855LYS745GLY857 2.56743
2.30238
3.46178
ASP855, PHE723, LEU718, and VAL726
Complex 17 −9.7 MET790LYS745ASN842ASP855GLY857PHE723 2.57246
2.57583
3.57065
3.30557
3.70673
2.6945
ASP855, PHE723, LEU718 (3), LEU792, and LEU844
Complex 18 −9.0 MET790ASP855LYS745LYS745ASP855LYS875GLY857 2.78194
2.60096
2.56118
2.63813
3.35712
3.54465
3.735
ASP855, PHE723, LEU718, and LEU844
Complex 19 −9.5 MET790LYS745ASP837ASP855GLY857PHE723 2.59334
2.64227
3.57828
3.31602
3.68944
2.673
ASP855, A:LEU718 (3), PHE723, LEU792, and LEU844
Complex 20 −9.0 LYS745LYS745ASP837GLY857 2.48189
2.7112
3.54803
3.65017
ASP855, PHE723, LEU718 (2), and LEU844
Complex 21 −8.4 ASP855LYS745LYS745ASP855 LYS875GLY857 2.90321
2.46076
2.66728
3.2402
3.48286
3.7513
ASP855, MET790, PHE723, LEU718 (2), ALA743, and LEU844 (2)
Complex 22 −9.8 MET790LYS745ASP855GLY857PHE723 2.64611
2.67379
3.20518
3.69658
2.62473
ASP855,LEU844, MET790, PHE723, LEU718 (3), ALA743, and LEU844
Complex 23 −8.8 LYS745GLY796ASP800 2.48434
2.7674
3.71611
LYS745, ASP855, MET790, VAL726, LEU844, LEU718, CYS797, and PHE723
Complex 24 −9.7 LYS745ASN842GLY857PHE723 2.57931
3.47241
3.71569
2.53735
ASP855, LEU844 (2), MET790, PHE723, LEU718 (3),VAL726, and ALA743
Complex 25 −9.3 LYS745ASP837GLY857PHE723 2.47544
3.56847
3.68984
2.69826
ASP855, LEU718(2), LEU844 (2), MET790, PHE723, VAL726, ALA743
Complex 26 −7.9 LYS745ARG841ASP837GLY857 2.72291
2.36452
3.7322
3.53516
ASP855, LEU718, VAL726, ALA743, and LEU844
Complex 27 −7.6 ASP855MET793 2.60582
3.54353
PHE723 and LEU858
Complex 28 −8.1 ASP855 2.80197 ASP855, PHE723, and LEU858