Network pharmacology and molecular docking-based analyses to predict the potential mechanism of Huangqin decoction in treating colorectal cancer

Table 1 The web addresses of databases

Database	Address
TCMSP	http://www.tcmspw.com/tcmsp.php
BATMAN-TCM	http://bionet.ncpsb.org.cn/batman-tcm/
Genecards	https://www.genecards.org
TTD	http://bidd.nus.edu.sg/group/ttd/ttd.asp
OMIM	https://omim.org/
DisGeNET	https://www.disgenet.org/home/
Wayne tool	http://jvenn.toulouse.inra.fr/app/example.html
String	https://string-db.org/
DAVID 6.8	http://david.ncifcrf.gov
Omicstudio	https://www.omicstudio.cn/tool
PDB	https://www.rcsb.org
PubChem	https://pubchem.ncbi.nlmnih.gov

TCMSP: Traditional Chinese Medicine Systems Pharmacology; TTD: Therapeutic target Database; OMIM: Online Mendelian Inheritance in Man; BATMAN-TCM: Bioinformatics Analysis Tool for Molecular Mechanisms in traditional Chinese medicine.

Table 2 Common active ingredients information for Huangqin decoction

Numbers	Mol ID	Molecule name	OB (%)	DL
A1	MOL000359	Sitosterol	36.91	0.75
A2	MOL000211	Mairin	55.38	0.78
A3	MOL000422	Kaempferol	41.88	0.24
A4	MOL008583	Beta-sitosterol	15.00	0.81
A5	MOL000492	(+)-Catechin	54.83	0.24
A6	MOL000096	(-)-Catechin	49.68	0.24
B1	MOL002320	γ-Sitosterol	36.91	0.75
B2	MOL002307	20-Hexadecanoylingenol	28.20	0.68
C1	MOL004349	Ruvoside	18.13	0.63
C2	MOL000098	Quercetin	46.43	0.28

OB: Oral bioavailability; DL: Drug- likeness.

Table 3 Molecular docking results

Active ingredients	Binding energy (kcal/mol)
	JUN	TP53	VEGFA	AKT1
Betulinol	-8.4	-6	-8.7	-10.3
Tetraydropalmatine	-7.2	-6.1	-9.4	-9.6
Quercetin	-6.4	-8.3	-8.1	-8.3

JUN: Jun proto-oncogene, AP-1 transcription factor subunit; TP53: Tumor protein p53; VEGFA: Vascular endothelial growth factor; AKT1: AKT serine/threonine kinase 1.