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Drug-Receptor Interaction of Peptidic HIV-1 Protease: Polar Effect-II

Online Journal of Microbiological Research | Vol 2, Issue 1

Table 6. ΔEnm value derived from interaction betweenreceptor protein of enzyme and inhibitors

Compd. No.

Carbon

Atom

En(eff)

Val

Ile

Compd. No.

 

Oxygen Atom

 

Em(eff)

 

Val

Ile

(Em(eff)

=-26.850)

(Em(eff)

=-26.435)

(En(eff)

=54.482)

(En(eff)

=55.280)

ΔEnm

ΔEnm

ΔEnm

ΔEnm

Group A 1

C11

56.480

82.915

83.330

1

 

O13

-28.032

 

82.514

83.312

2

C11

56.859

83.709

83.294

2

 

O13

-27.693

 

82.175

82.973

3

C11

55.809

82.659

82.244

3

 

O13

-28.872

 

83.354

84.152

4

C11

55.999

82.849

82.434

4

 

O13

-28.427

 

82.909

83.707

5

C7

55.529

82.379

81.964

5

 

O13

-30.771

 

85.253

86.051

6

C7

55.362

82.212

81.797

6

 

O13

-30.198

 

84.680

85.478

7

C11

55.582

82.432

82.017

7

 

O13

-28.876

 

83.358

84.156

8

C11

56.444

83.294

82.879

8

 

O13

-26.478

 

80.960

81.758

9

C11

56.372

83.222

82.807

9

 

O13

-22.298

 

76.780

77.578

10

C7

55.573

82.423

82.008

10

 

O13

-29.608

 

84.090

84.888

11

C11

55.961

82.811

82.396

11

 

O13

-29.661

 

84.143

84.941

12

C7

55.910

82.760

82.345

12

 

O13

-29.367

 

83.849

84.647

13

C11

56.349

83.199

82.784

13

 

O13

-28.869

 

83.351

84.149

14

C11

56.139

82.989

82.574

14

 

O13

-28.097

 

82.579

83.377

15

C11

56.518

83.368

82.953

15

 

O13

-28.445

 

82.927

83.725

16

C11

55.569

82.419

82.004

16

 

O13

-27.897

 

82.379

83.177

17

C11

56.003

82.853

82.438

17

 

O13

-29.154

 

83.636

84.434

18

C11

55.698

82.548

82.133

18

 

O13

-28.434

 

82.916

83.714

Group B 19

C21

56.510

83.360

82.945

19

 

O23

-26.012

 

80.494

81.292

20

C22

56.396

83.246

82.831

20

 

O23

-26.864

 

81.346

82.144

21

C22

56.311

83.161

82.746

21

 

O23

-26.062

 

80.544

81.342

22

C21

56.712

83.562

83.147

22

 

O23

-25.602

 

80.084

80.882

23

C21

56.526

83.376

82.961

23

 

O23

-26.017

 

80.499

81.297

24

C7

57.200

84.050

83.635

24

 

O23

-25.624

 

80.106

80.904

25

C22

56.291

83.141

82.726

25

 

O32

-26.390

 

80.872

81.670

26

C22

56.170

83.020

82.605

26

 

O32

-26.417

 

80.899

81.697

27

C21

56.590

83.440

83.025

27

 

O32

-25.490

 

79.972

80.770

28

C22

56.676

83.526

83.111

28

 

O23

-25.626

 

80.108

80.906

29

C22

56.225

83.075

82.660

29

 

O32

-26.480

 

80.962

81.760

30

C22

56.297

83.147

82.732

30

 

O32

-26.202

 

80.684

81.482

31

C21

56.579

83.429

83.014

31

 

O23

-25.972

 

80.454

81.252

32

C7

56.437

83.287

82.872

32

 

O32

-24.795

 

79.277

80.075

33

C21

56.624

83.474

83.059

33

 

O23

-25.752

 

80.234

81.032

34

C21

56.618

83.468

83.053

34

 

O23

-25.721

 

80.203

81.001

35

C21

56.213

83.063

82.648

35

 

O32

-26.332

 

80.814

81.612

Group C 36

C12

56.327

83.177

82.762

36

 

O21

-27.011

 

81.493

82.291

37

C11

56.389

83.239

82.824

37

 

O21

-26.680

 

81.162

81.960

38

C11

56.539

83.389

82.974

38

 

O29

-26.696

 

81.178

81.976

39

C12

56.662

83.512

83.097

39

 

O13

-26.466

 

80.948

81.746

40

C11

56.578

83.428

83.013

40

 

O13

-25.314

 

79.796

80.594

41

C11

56.507

83.357

82.942

41

 

O13

-26.678

 

81.160

81.958

42

C11

56.009

82.859

82.444

42

 

O13

-26.137

 

80.619

81.417

43

C11

56.111

82.961

82.546

43

 

O13

-26.234

 

80.716

81.514

44

C11

56.483

83.333

82.918

44

 

O13

-26.385

 

80.867

81.665

45

C11

55.926

82.776

82.361

45

 

O13

-27.401

 

81.883

82.681

46

C7

55.980

82.830

82.415

46

 

O13

-27.006

 

81.488

82.286

47

C11

56.564

83.414

82.999

47

 

O29

-26.879

 

81.361

82.159

48

C11

56.515

83.365

82.950

48

 

O29

-26.731

 

81.213

82.011

49

C11

56.666

83.516

83.101

49

 

O29

-26.150

 

80.632

81.430

50

C7

56.567

83.417

83.002

50

 

O29

-26.150

 

80.632

81.430

51

C11

56.396

83.246

82.831

51

 

O29

-26.023

 

80.505

81.303