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Table 8 Molecular docking result of designed inhibitors on SARS CoV 2 main protease receptor (PDB ID: 6XBH)

From: Computational drug design of novel COVID-19 inhibitor

Index

Binding Energy

Nflex

H-bond

Hphob

VwInt

Eintl

Dsolv

SolEl

mfScore

46a

− 18.5366

24

− 11.104

− 8.08547

− 36.1333

32.1132

31.2896

20.0605

− 79.3598

46b

− 23.6537

25

− 8.29326

− 8.19559

− 41.113

21.5838

28.8813

11.0171

− 74.6023

46c

− 32.2717

24

− 12.8084

− 7.5728

− 38.9914

24.9066

29.7891

11.2983

− 31.6793

46d

− 34.3518

24

− 15.6902

− 7.06253

− 37.7932

30.4018

34.4839

11.525

− 55.5554

46e

− 21.4314

23

− 12.0182

− 7.54758

− 39.3951

21.8896

34.46

20.8811

− 83.4363

331a

− 37.6649

6

− 7.6348

− 7.60136

− 50.2086

22.022

32.5754

13.5167

− 107.326

331b

− 29.1238

7

− 4.39542

− 8.6488

− 53.1397

24.7549

33.746

17.3054

− 122.159

331c

− 36.8913

7

− 4.76964

− 7.82109

− 53.4324

17.8368

30.1628

10.6459

− 121.819

331d

− 35.5207

8

− 6.1511

− 8.27298

− 55.1179

24.8203

33.2654

16.596

− 135.635

331e

− 35.9797

7

− 8.03762

− 6.85719

− 51.4947

24.2922

38.5594

11.0983

− 118.761

441a

− 26.9181

22

− .41735

− 8.07898

− 41.5193

21.2575

27.7305

11.079

− 77.2422

441b

− 15.799

23

− 8.65041

− 8.30234

− 39.2935

23.0035

33.1055

18.6568

− 33.448

441c

− 32.5423

22

− 9.13326

− 7.79642

− 39.328

20.9304

27.5653

1.88249

− 61.9512

441d

− 20.9648

21

− -6.59808

− 7.30528

− 35.1109

16.4746

22.6386

9.32569

− 29.6152

441e

− 12.513

22

− 5.68332

− 7.05838

− 43.2093

29.4196

30.6283

20.656

− 82.4897

741a

− 45.3297

24

− 6.29661

− 10.4884

− 65.8965

32.0133

23.1536

17.8169

− 88.4696

741b

− 27.896

25

− 3.24516

− 10.2221

− 59.3859

26.9172

29.3925

14.4008

− 65.8882

741c

− 26.3067

24

− 5.62273

− 9.48531

− 58.4721

23.4983

31.9674

21.7735

− 105.67

741d

− 40.1221

20

− 4.72178

− 7.82943

− 56.6013

23.0709

24.99

4.43712

− 70.7136

741e

− 39.96

20

− 3.21161

− 10.5506

− 64.6257

29.932

25.3152

13.4448

− 128.321

819a

− 31.0462

19

− 8.32726

− 8.35527

− 54.9642

35.6823

30.142

25.1174

− 95.9107

819b

− 27.1278

20

− 4.92637

− 9.22775

− 52.7082

37.9844

27.9969

17.0136

− 116.119

819c

− 25.965

19

− 7.21995

− 8.16025

− 50.8068

18.7796

24.638

28.329

− 102.438

819d

− 32.6312

20

− 5.29234

− 10.0566

− 50.9015

38.1114

19.7349

17.5708

− 75.6605

819e

− 27.3056

20

− 4.84095

− 9.80879

− 49.769

35.7886

23.566

17.5885

− 67.5418

847a

− 27.5722

22

− 7.106

− 7.66575

− 50.6212

32.3605

26.9864

19.278

− 88.7127

847b

− 41.3159

23

− 16.3125

− 7.4723

− 45.5976

35.595

33.3591

17.787

− 73.3745

847c

− 35.3557

22

− 9.5154

− 7.95671

− 50.7538

24.0559

27.9374

16.1365

− 123.373

847d

− 39.6517

22

− 13.3167

− 7.19533

− 46.3986

13.4494

30.7941

13.5811

− 90.9053

847e

− 28.9414

23

− 11.2521

− 8.22348

− 47.9086

24.1596

33.8423

20.8528

− 79.5009

  1. Nflex:- Number of rotatable torsions
  2. H-bond:- hydrogen bond energy
  3. Hphob:- hydrophobic energy in exposing a surface to water
  4. Vwint:- The van der Waals interaction energy (sum of gc and gh van der Waals)
  5. Eintl:- Internal conformational energy of the ligand
  6. Dsolv:- The desolvation of exposed H-bond donors and acceptors
  7. SolEl:- The solvation electrostatics energy change upon binding