Table 3 RMSD values after redocking of native ligands on AKT1, MAPK14 and ESR1.

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

Protein target

PDB code

RMSD(Å)

Native ligand

Affinity (kcal/mol)

AKT1

7nh5

1.558

UC8

− 13.5

MAPK14

6sfo

0.448

LBE

− 11.6

ESR1

7msa

1.196

ZNM

− 11.7

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