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Table 2 The docking results (scores) of the studied compounds with vemurafenib as reference

From: Computational evaluation of potent 2-(1H-imidazol-2-yl) pyridine derivatives as potential V600E-BRAF inhibitors

Complex

MolDock scorea

Rerank scoreb

E-interactionc

E-H-bondd

LE1

LE3

1

−139.825

−117.051

−163.472

−1.852

−3.995

−3.344

2

−139.934

−108.900

−148.876

−1.498

−4.373

−3.403

3

−147.450

−89.409

−158.070

−2.620

−4.337

−2.630

4

−139.765

−68.890

−145.643

−2.500

−4.509

−2.222

5

−137.994

−65.142

−150.248

−1.834

−4.451

−2.101

6

−144.459

−88.283

−151.585

−2.500

−4.514

−2.759

7

−142.277

−117.257

−149.356

−3.739

−4.446

−3.664

8

−139.488

−68.780

−154.356

−1.764

−4.500

−2.219

9

−142.525

−112.260

−151.491

−3.130

−4.598

−3.621

10

−141.901

−65.527

−157.535

−6.497

−4.300

−1.986

11

−144.286

−8.428

−156.225

−2.122

−4.509

−0.263

12

−139.632

−118.097

−158.816

−2.918

−4.504

−3.810

13

−138.905

−110.602

−155.144

−4.813

−4.481

−3.568

14

162.670

124.079

168.509

3.217

4.076

3.545

15

−144.133

−117.688

−152.972

−2.332

−4.504

−3.678

16

−152.301

−128.722

−172.423

−0.045

−4.479

−3.786

17

−150.734

−125.396

−162.417

−1.940

−4.433

−3.688

18

−143.411

−113.953

−151.463

−3.475

−4.626

−3.676

19

−142.213

−113.563

−150.359

−0.940

−4.588

−3.663

20

−145.590

−115.160

−153.277

−3.019

−4.696

−3.715

21

157.755

118.218

160.847

2.902

4.541

3.684

22

−149.608

−118.191

−160.997

−5.409

−4.675

−3.693

23

−142.708

−115.654

−152.599

−3.188

−4.460

−3.614

24

−146.940

−121.689

−161.087

−0.132

−4.740

−3.925

25

−145.794

−112.681

−158.923

−5.189

−4.703

−3.635

26

151.926

120.707

153.136

3.361

4.435

3.585

27

−144.135

−110.120

−166.439

−2.182

−4.118

−3.146

28

−145.964

−121.512

−158.434

−2.481

−4.293

−3.574

29

−136.121

−108.690

−142.829

−2.500

−4.391

−3.506

30

167.610

122.290

173.673

3.778

4.439

2.655

31

−136.246

−108.025

−144.947

−1.755

−4.258

−3.376

Vem.

154.482

116.174

164.502

4.370

4.681

3.520

  1. LE1 ligand efficiency-1 (MolDock score/heavy atoms count), LE3 ligand efficiency 3 (rerank score/heavy atoms count)
  2. aMolDock score was obtained from the PLP scoring functions with a new H-bond term and extra charge schemes [17]
  3. bRerank score is a linear combination of E-inter (electrostatic, Van der Waals, H-bonding, steric) between the ligand and the protein target, and E-intra (electrostatic, Van der Waals, H-bonding, sp2–sp2, torsion) of the ligand weighted by pre-defined coefficients [17]
  4. cE-interaction is the total energy between the protein and the pose
  5. dE-H-bond is H-bond energy