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Table 5 Docking results of NADH, CQ and CQAn inside Pf LDH

From: Antiplasmodial activity of chloroquine analogs against chloroquine-resistant parasites, docking studies and mechanisms of drug action

Ligand

Intermolecular energy (kcal mol-1)

H-bond energy (kcal mol-1)

Residues and water molecules involved in H-bonds

Distance (Å)

H-bond energy (kcal mol-1)

NADH RMSD 1.437

-180.166

-11.878

Met30(2)

3.293

-0.331

2.972

-1.534

Gly99

3.329

-1.355

Asp53

3.259

-1.707

Ile31

2.267

0.288

Gly29

2.876

-0.758

Gly32

3.301

-1.495

Phe100

3.213

-1.933

Ser245

3.585

-0.077

Leu163(2)

3.536

-0.060

3.522

-0.392

His195

3.595

-0.025

Val138

2.737

-2.500

H2O (2)

3.466

-0.671

3.172

-2.142

H2O

1.004

11.271

H2O

2.946

-2.500

H2O

1.992

2.675

H2O

3.111

-2.445

H2O

3.086

-2.500

H2O

2.911

-2.500

CQ

-148.459

-3.232

Ile31

3.344

-1.278

Met30

3.013

-0.962

(-133.455)

Asn140

2.866

-0.992

H2O

3.210

-1.951

CQAn28

-131.266

-4.086

Asp53

3.283

-1.586

(-123.897)

Gly99

3.014

-2.500

CQAn33

-135.340

-4.602

Val138

2.593

-2.105

Thr97

2.843

-2.498

(-123.651)

H2O

3.093

-2.500

H2O

2.758

-2.500

H2O

3.336

-1.321

CQAn34

-123.505

-3.088

Asp53

2.762

-1.575

(-115.999)

Thr97

3.127

-1.513

H2O

2.967

-2.500

CQAn37

-141.264

-2.500

Asp53

2.938

-2.500

(-131.154)

H2O

3.210

-1.951

CQAn39

-145.727

-2.500

Asp53

2.869

-2.500

(-123.226)

H2O

3.263

-1.685

CQAn45

-131.123

-1.544

Gly99

2.999

-1.544

(-110.764)