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Table 4 Docking score of thymoquinone (TQ), piperine (PIP), and sorafenib (SOR) against DNA methyltransferase (DNMT3B) (target site PDB ID: 6KDL-A), histone deacetylase (HDAC3) (target site PDB ID: 4A69-A), and vascular endothelial growth factor receptor-2 (VEGFR-2) (target site PDB ID:3V2A-A)

From: Thymoquinone, piperine, and sorafenib combinations attenuate liver and breast cancers progression: epigenetic and molecular docking approaches

Name of the ligand

DNMT3B (target site PDB ID: 6KDL-A)

HDAC3(target site PDB ID: 4A69-A)

VEGFR-2 (target site PDB ID:3V2A-A)

Binding Free Energy (kcal/mol)

pKi

Ligand Efficiency (kcal/mol/non-H atom)

Binding Free Energy (kcal/mol)

pKi

Ligand Efficiency (kcal/mol/non-H atom)

Binding Free Energy (kcal/mol)

pKi

Ligand Efficiency (kcal/mol/non-H atom)

Thymoquinone (TQ)

-5.9

4.33

0.4917

-5.4

3.96

0.45

-5.1

3.74

0.425

Piperine (PIP)

-7.1

5.21

0.3381

-6.5

4.77

0.3095

-6.4

4.69

0.3048

Sorafenib (SOR)

-8.8

6.45

0.275

-7.9

5.79

0.2469

-7.4

5.43

0.2313