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Table 5 C-Docker values for the tyrosine derivatives with COX-1 and hERG protein

From: 3-D structural interactions and quantitative structural toxicity studies of tyrosine derivatives intended for safe potent inflammation treatment

Name of the molecule

COX-1

hERG

C-Docker energy

–C-Docker interaction energy

C-Docker energy

–C-Docker interaction energy

Molecule_11

11.1931

39.4964

25.6376

36.6014

Molecule_7

15.4566

35.6748

25.7715

38.8912

Molecule_102

18.612

45.7385

6.12591

32.7374

Molecule_99

22.7057

45.0127

13.8034

33.4137

Molecule_10

23.7368

49.2067

17.2666

37.8672

Molecule_113

25.291

51.6406

11.4752

37.2134

Molecule_14

25.5442

45.5213

27.0423

39.9337

Molecule_50

27.2685

42.4608

37.1187

35.2034

Molecule_54

27.9592

45.2948

30.1138

37.0948

Molecule_154

28.0068

48.3108

22.5487

37.1437

Molecule_103

28.5622

49.3350

12.6594

33.7937

Molecule_23

28.9051

51.4072

27.8294

36.9222

Molecule_146

29.7938

48.7906

12.7369

29.7554

Molecule_117

32.24

50.9400

17.502

35.4744

Molecule_122

32.4296

41.5757

23.1628

31.3608

Molecule_21

32.7128

54.7328

26.6071

40.1819

Molecule_8

33.0627

39.4668

36.4622

33.5932

Molecule_115

33.5042

53.2589

16.3142

35.3354

Molecule_105

33.9553

48.2822

20.7848

31.2565

Molecule_114

34.2029

54.9272

19.9584

37.415

Molecule_25

34.4117

51.3171

32.1083

41.2442

Molecule_100

34.7976

46.4333

21.2323

30.1093

Molecule_110

34.9249

53.1217

16.7253

34.8426

Molecule_6

35.033

45.8393

41.2549

36.2332

Molecule_26

35.2188

44.5275

43.3746

38.2527

Molecule_51

35.9835

42.5881

41.6024

38.3912

Molecule_107

36.0181

46.6087

21.6437

29.0359

Molecule_159

36.4927

43.0306

25.964

32.5955

Molecule_142

37.3162

49.1502

22.6982

30.9975

Molecule_141

37.8732

49.0256

23.9516

32.7221

Molecule_15

37.9714

43.6680

37.2577

34.7344

Molecule_58

38.0398

42.8592

43.586

36.3985

Molecule_13

39.4551

49.4952

35.9365

38.5156

Molecule_52

41.2608

41.016

48.0603

37.6181

Molecule_67

41.3861

43.4004

40.4953

37.1043

Molecule_59

41.5117

49.588

51.4686

44.477

Molecule_104

41.5637

48.3222

25.0942

32.4227

Molecule_101

42.6379

48.1987

25.8003

32.6898

Molecule_98

42.9202

48.7329

27.3695

33.4591

Molecule_143

43.1506

48.7602

26.4997

32.3527

Molecule_9

43.4413

49.4292

40.1671

35.6967

Molecule_20

44.4891

48.6384

45.1393

37.1212

Molecule_24

45.1278

54.9812

39.8631

37.5571

Molecule_12

45.21

49.8787

41.6676

37.8414

Molecule_111

45.9116

51.7703

27.1743

33.3161

Molecule_144

46.9694

46.4174

34.4717

35.0657

Molecule_112

47.1361

50.3979

32.8243

35.6348

Molecule_151

48.0494

53.3779

35.1662

37.0065

Molecule_150

48.0592

53.4856

29.3814

36.5024

Molecule_118

48.319

52.7029

29.5539

33.4975

Molecule_17

48.6628

48.8614

45.811

38.6698

Molecule_60

49.6967

49.4645

56.8447

44.3316

Molecule_152

52.4378

51.2126

40.7779

35.7427

Celecoxib

19.4457

51.7111

−0.642396

30.7255

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BMC Chemistry

ISSN: 2661-801X

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