Skip to main content

Table 5 Details of docking results of key compounds in HQGZWWD

From: Exploration of the mechanism by which Huangqi Guizhi Wuwu decoction inhibits Lps-induced inflammation by regulating macrophage polarization based on network pharmacology

Target

Small molecule

Num. H-bonds

Amino acid residue

Binding Energy

(kcal/mol)

TP53

Quercetin

2

LEU’145

−7.5

Isorhamnetin

4

LEU’145/GLU’221/ASP’228

−7.5

Kaempferol

3

LEU’145/GLU’221/PRO’152

−7.4

J-518147

(positive controls)

1

LEU’145

−5.9

TGFB1

Quercetin

3

TYR’39/ALA’41/ASN’103

−6.4

Isorhamnetin

1

CYS’78

−6.2

Beta-sitosterol

NA

NA

−6.4

Kaempferol

3

CYS’44/ILE’105/ASN’103

−6.3

Disitertide

(positive controls)

3

CYS’44/GLN’19/TYR’21

−4.9

CHRNA7

Quercetin

1

ASN’15

−6.8

Isorhamnetin

3

TYR’62/PHE’2/ARG’4

−6.8

Kaempferol

2

ASN’15/TYR’62

−7.2

GTS21

(positive controls)

1

ASN’15

−6.8

SYK

Quercetin

6

GLU’452/ALA’451/SER’511/ASP’512

−8.1

GSK143

(positive controls)

5

GLU’452/ALA’451/SER’511

− 8.0

TLR4

Quercetin

4

ARG’274/ILE’299/ASP’270/CYS’301

−7.2

Isorhamnetin

2

CYS’301/ARG’274

−7.7

Beta-sitosterol

1

ASP’247

−8.1

Kaempferol

2

ASP’247/ARG’274

−7.0

Stepharine

(positive controls)

3

CYS’264/SER’298/LYS’294

−2.7

NOS2

Quercetin

1

MET’355

−7.9

Isorhamnetin

NA

NA

−8.1

Beta-sitosterol

NA

NA

−9.0

Kaempferol

1

GLU’377

−8.8

S-ethylisothiourea

(positive controls)

2

TYR’373/TYR’374

−3.8

MMP9

Quercetin

3

ALA’189/GLU’227

−11.3

Isorhamnetin

3

ALA’189/TYR’248/LEU’188

−10.1

Beta-sitosterol

NA

NA

−8.4

Kaempferol

3

ALA’189/LEU’188

−10.1

N73

(positive controls)

1

ALA’189

−8.4