Molecular mechanisms of Baihedihuang decoction as a treatment for breast cancer related anxiety: A network pharmacology and molecular docking study

Table 1 Active ingredients of Baihedihuang decoction

Herb name	Mol ID	Compound	OB	DL
Baihe	MOL002039	Isopimaric acid	36.2	0.28
	MOL000449	Stigmasterol	43.83	0.76
	MOL000358	β-sitosterol	36.91	0.75
	MOL009449	26-O-beta-D-Glucopyranosyl-3beta	32.43	0.8
	MOL009458	3-Demethylcolchicine	39.34	0.57
	MOL009465	26-dihydroxy-5-cholesten-16	35.11	0.81
	MOL009471	26-dihydroxy-cholestan-16	32.43	0.8
	MOL009481	Regaloside B	15.63	0.51
	MOL000414	Caffeate	54.97	0.05
Dihuang	MOL000449	Stigmasterol	43.83	0.76
	MOL000358	β-sitosterol	36.91	0.75
	MOL002819	Catalpol	5.07	0.44
	MOL003690	Ajugol	16.87	0.32
	MOL003333	acteoside	2.94	0.62
	MOL000388	Gamma-aminobutyric acid	24.09	0.1
	MOL003730	Rehmannioside A	25.95	0.87

Mol: Molecular; ID: Identification; OB: Oral bioavailability; DL: Drug-like properties.

Table 2 Molecular docking of key compounds and core targets

Compound	Target point	Combined energy (kJ·mol-1)	Number of hydrogen bonds	Hydrogen bonding residue(s)
Stigmasterol	Cyclin-dependent kinases-2	-6.3	2	SER249 ARG260
β-sitosterol	Cyclin-dependent kinases-2	-7.3	1	PRO228
Verbascoside	Cyclin-dependent kinases-2	-7.2	4	ALA282 SER276 LYS273 ASN272