Table 3 Screening docking results between ligands and receptors.

From: Molecular mechanisms of Huanglian jiedu decoction on ulcerative colitis based on network pharmacology and molecular docking

Active ingredients

Hub targets

Binding energy (kJ/mol)

Hydrophobic interactions

Hydrogen bonds

Quercetin

CXCL8

 − 35.44

THR10(A), LEU47(A), CYS7(A), GLN6(A), ILE38(A)

LYS48(A), LYS9(A), ILE8(A), ARG24(A), GLU46A

Quercetin

CCL2

 − 25.15

CYS36(A), ILE31(A), SER33(A), PRO8(A), ALA7(A), VAL9(A), LYS35(A)

THR32(A), THR10(A), ARG29(A)

Quercetin

ICAM1

 − 23.77

GLU90(A), LEU94(A), PRO179(A), PRO93(A), SER96(A), TYR180(A)

LEU91(A), ALA178(A), GLN181(A)

Quercetin

IL1B

 − 34.10

GLU25(A), GLN81(A), TYR24(A), PRO131(A), LEU80(A), VAL132(A), THR79(A), PHE133(A)

LEU26(A), LEU134(A), LYS74(A)

Quercetin

MMP9

 − 34.27

LEU409(A), PRO193(A), PHE192(A), HIS405(A), VAL101(A), PRO102(A), ASP410(A), LEU104(A), ARG106(A)

GLY408(A), PHE107(A), HIS411(A), GLY105(A), ASP103(A)

Quercetin

PTGS2

 − 30.25

HIS39(A), PRO40(A), PRO156(A), GLY135(A), VAL46(A), TYR130(A), PRO153(A)

CYS41(A), GLY45(A), GLN461(A), CYS36(A), CYS47(A),

Quercetin

MMP3

 − 30.75

TYR155(A), PHE83(A), ARG84(A), HIS82(A), PRO78(A), GLY81(A), ASP26(A)

ASN23(A), GLY76(A), VAL80(A)

Quercetin

MMP1

 − 31.55

SER239(A), VAL215(A), TYR240(A), ASN180(A), PRO238(A), ALA182(A), GLU219(A)

TYR237(A), LEU181(A), ZN301(A), ARG214(A), HIS218(A), HIS222(A), GLY179(A), HIS228(A)

Quercetin

CXCL10

 − 28.66

ALA60(B), LEU64(B), VAL19(B), PRO18(B), LEU24(B), LEU54(B), LEU27(B)

PRO21(B), ILE61(B)

Quercetin

SELE

 − 25.86

CYS133(A), CYS122(A), VAL134(A)

LYS67(A), GLY131(A), GLU132(A), GLU135(A)

Wogonin

CXCL8

 − 33.56

LEU47(A), LYS9(A), CYS48(A), ILE38(A), ILE8(A), GLN6(A)

GLU46(A)

Wogonin

CCL2

 − 26.15

ILE31(A), ARG30(A), PRO8(A)

ARG29(A), THR32(A), SER33(A), THR10(A)

Wogonin

MMP9

 − 32.64

GLU416(A), MET422(A), LEU418(A), PRO430(A), LEU397(A), ALA417(A), TYR423(A), HIS401(A), PRO421(A), TYR420(A), VAL398(A)

THR426(A), PRO415(A), ARG424(A)

Wogonin

PTGS2

 − 35.15

HIS39(A), ARG469(A), ASN43(A), GLY45(A), CYS41(A), LEU152(A), TYR130(A)

LYS468(A), GLN42(A), GLU465(A), ARG44(A)

Wogonin

MMP1

 − 30.12

ARG214(A), VAL215(A), HIS218(A), LEU181(A), GLU219(A), SER239(A), GLY179(A), PRO238(A)

TYR240(A), ASN180(A)

Kaempferol

ICAM1

 − 26.19

ALA178(A), SER177(A), LEU94(A), PRO93(A), TYR180(A), PRO179(A)

GLU90(A), LEU91(A), GLN181(A)

Kaempferol

PTGS2

 − 30.84

PRO40(A), HIS39(A), CYS47(A), PRO156(A), GLY135(A), PRO153(A), TYR130(A), VAL46(A)

CYS41(A), GLY45(A), GLN461(A), CYS36(A)

Kaempferol

SELE

 − 22.97

VAL134(A), GLN30(A), GLU72(A), THR70(A), TRP62(A), ALA28(A)

LYS67(A), ILE2(A), ASN31(A)

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