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

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