Table 4 The nonbonded interaction energy between proteins and ligands (kJ/mol).

From: Bioinformatics and computational chemistry approaches to explore the mechanism of the anti-depressive effect of ligustilide

Protein–ligand complex

Coul

Vdw

Total interaction energy

AKT1-ligustilide

− 17.0 ± 3.3

− 114.3 ± 1.9

− 131.3 ± 3.8

MAPK14-ligustilide

− 24.6 ± 4.9

− 112.1 ± 4.9

− 136.6 ± 6.9

ESR1-ligustilide

− 7.1 ± 0.4

− 117.3 ± 1.0

− 124.4 ± 1.1

  1. Coul Coulomb Interactions, Vdw Van der Waals Interaction.
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