A Network Pharmacology-Based Approach to Investigate the Novel TCM Formula against Huntington’s Disease and Validated by Support Vector Machine Model

Table 8

Receptor-ligand nonbond relationship observed in four target proteins during docking.

Protein

Candidates

Residues

CK2A2

L46

G47

R48

V54

V67

K69

F114

Y116

N119

H161

M164

L175

Flazine

Hb

H

E;H

Hb

Hb

-

-

-

Hb

-

Hb

Hb

Typhic Acid

Hb

-

E;Hb;H

-

-

Hb

Hb

-

H

H

Hb

Hb

mtHSP70

D59

G61

N64

T86

K121

E222

D244

G246

G247

D251

E313

K316

G387

D414

Febrifugine

-

H

H

-

H

E;H

H

H

H

E;H

-

-

H

E

Holantosine C

H

-

-

-

-

E;H

-

H

H

E

-

-

-

-

Cassaine

-

-

-

H

-

E;H

E;H

H

H

E

H

H

-

-

STK3

G36

S37

Y38

V41

K56

E70

G105

K148

L153

D164

K298

2,2′-[Benzene-1,4-diylbis-; (meth

-

-

-

Hb

-

-

H;E

H;E

-

E

E

anediyloxybenzene-4,1-diyl)]-

bis(oxoacetic acid)

Control

H

H

H

Hb

H

E

-

-

Hb

E;H

-

LATS1

P481

Y597

K608

R618

N620

D623

(+)-Taraxafolin B

H

H

H;E

H;E

P

H;E

H: H-bond, E: electrostatic interaction, and Hb: hydrophobic interaction.