Table 2 The docking results of VPA with the selected targets.

From: Decoding the relationship between oxidative stress and antiseizure medications using network pharmacology and molecular docking

Compound

MTOR (PDB ID- 4JT5)

PTGS2 (PDB ID- 5KIR)

TLR4 (PDB ID- 4G8A)

Binding energy (kcal/mol)

Ligand efficiency

Inhibitory constant

Amino acid Interactions

Binding energy (kcal/mol)

Ligand efficiency

Inhibitory constant

Amino acid interactions

Binding energy (kcal/mol)

Ligand efficiency

Inhibitory constant

Amino acid interactions

VPA

− 3.8

− 0.38

1.65 mM

D2357

− 5.06

− 0.51

195.48 µM

R513, H90, Y355

− 3.69

− 0.37

1.97 mM

K230, R257

Control

− 8.25

− 0.36

895.19 nM

V2240, D2195

− 10.6

− 0.48

16.98 nM

R513, F518, I517

–

–

–

–

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