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Table 2 Detailed illustration of the bonding interaction terms between the designed compounds and the target

From: Chemoinformatic design and profiling of some derivatives of 1, 2, 4-oxadiazole as potential dengue virus NS-5 inhibitors

NAME

Score

Natom

Nflex

Hbond

Hphob

VwInt

Eintl

Dsolv

SolEl

mfScore

34a

 − 26.54

29

0

 − 7.1674

 − 5.313

 − 29.769

2.41128

20.0612

14.9636

 − 58.933

34b

 − 29.612

30

0

 − 9.0128

 − 5.195

 − 28.302

6.56021

22.8616

11.858

 − 52.234

34c

 − 22.652

30

0

 − 6.9164

 − 5.2689

 − 30.962

4.04884

23.0364

18.2753

 − 57.657

34d

 − 23.644

33

2

 − 6.9283

 − 5.6338

 − 32.029

2.8763

21.8772

18.3033

 − 61.056

34e

 − 23.594

33

2

 − 6.8769

 − 5.5997

 − 32.083

2.99389

21.7696

18.3519

 − 60.919

34f

 − 19.992

32

2

 − 5.4656

 − 5.8109

 − 28.074

4.22493

20.0227

14.5241

 − 77.084

34 g

 − 23.943

32

2

 − 8.5685

 − 5.6745

 − 23.612

4.04006

20.2441

13.2815

 − 56.242

34 h

 − 19.292

32

2

 − 5.6761

 − 5.7906

 − 27.76

6.47946

20.0336

15.8832

 − 59.996

34i

 − 20.121

32

2

 − 5.5041

 − 5.801

 − 28.244

4.42449

19.9582

14.7963

 − 76.584

34j

 − 19.091

31

1

 − 3.402

 − 5.4062

 − 28.306

2.00666

16.1955

13.1779

 − 77.548

SAH

 − 16.5362

46

11

 − 10.4372

 − 3.77189

 − 29.1123

6.76474

34.6089

13.5648

 − 87.0805

Ribavirin

 − 12.4462

29

5

 − 7.2995

 − 2.29231

 − 19.3849

4.03432

24.692

8.21707

 − 48.6846

Co-crystalised ligand

 − 25.0433

56

5

 − 7.11578

 − 6.93854

 − 32.5424

16.0821

22.4688

15.605

 − 88.6953

[13] Fenretidine (4-HPR)

 − 12.0

62

0

 − 2.9

 − 6.9

 − 29.5

13.3

21.4

20.6

 − 64.5

[13] Template (34)

 − 19.1

28

0

 − 3.1

 − 6.1

 − 28.8

2.1

16.9

13.5

 − 57.9