Comprehensive Computational Analysis of Honokiol Targets for Cell Cycle Inhibition and Immunotherapy in Metastatic Breast Cancer Stem Cells

Table 4

Molecular docking results of honokiol (HNK) toward AURKB and RAC-1.

Protein, PDB ID

Native ligand

Honokiol

S

RMSD (Å)

LA

AA

BT

D

S

RMSD (Å)

LA

AA

BT

D

AURKB, PDB ID : 3ZCW

−12.89

1.39

O; O; O; O

Gly108; Gly110; Lys111; Thr112

ScD; ScD; ScD; ScD

1.95; 1.91; 2.11; 2.24

−8.68

1.10

C

Pro27

ArH

2.75

RAC-1, PDB ID : 3TH5

−21.38

0.48

O; O; O; O; O; O; O; O; H; H

Ala13; Gly15; Lys16; Lys16; Thr17; Cys18; Thr35; Gly60; Asp118; Asp118

ScD; ScD; ScD; ScD; ScD; ScD; ScD; ScD; ScD; ScD

2.20; 2.49; 1.73; 1.95; 1.90; 1.79; 1.82; 2.37; 2.09; 2.13

−18.17

1.86

C; O; C; C; O; C

Gly12; Gly15; Thr17; Pro34; Thr35; Thr35

ArH; ScD; ArH; ArH; ScA; ArH

4.01; 1.83; 3.35; 3.96; 2.14; 2.70

S: docking score, RMSD: root mean square deviation, LA: ligand atom, AA: amino acid, BT: binding type, D: distance, ScD: sidechain donor, ScA: sidechain acceptor, ArH: arene H, and BbD: backbone donor.