Systems pharmacology-based approach to investigate the mechanisms of Danggui-Shaoyao-san prescription for treatment of Alzheimer’s disease

Table 2 Nine key anti-AD ingredients in DSS after screening by drug-likeness analysis, human intestinal absorption and blood brain barrier assessment, and network statistical model prediction

Compound	Pubchem ID	HIA	BBB	MW	AlogP	H-BA	H-BD	q value	Herb	Contents	PMID
Ferulic acid	445858	0.96	0.60	194.19	1.5	3	2	6.76E-03	DG; CX; FL	0.25	29896095
Atractylenolide I	5321018	0.99	0.97	230.31	3.51	2	0	9.72E-03	BZ	0.04	N/A
Ligustilide	5319022	1	0.99	190.24	2.87	2	0	6.76E-03	DG; CX	2.54	29163135
Tetramethylpyrazine	14296	0.99	1	136.2	1.71	2	0	9.72E-04	CX	N/A	28633346
Senkyunolide I	11521428	0.94	0.81	224.26	1.04	4	2	6.76E-03	CX	0.9	N/A
Senkyunolide A	3085257	1	0.99	192.26	2.75	2	0	3.68E-02	DG; CX	2.14	N/A
Gallic acid	370	0.78	0.53	170.12	0.5	4	4	1.36E-04	CX; BS; FL	0.48	30447302
3-butylphthalide	61361	1	0.99	190.24	3.09	2	0	6.76E-03	DG; CX	0.35	28587340
Z-butylidenephthalide	642376	1	0.99	188.23	3	2	0	6.76E-03	DG; CX	0.16	25735452

Note: the q values indicate the significance between compounds and AD calculated by the network statistical model; the values of HIA (Human Intestinal Absorption) and BBB (Blood Brain Barrier) refer to the positive probability predicted by ADMET Simulator [36]; the contents refer to contents (mg/g) of each compound in DSS extract determined by HPLC analysis [34]; the PMID links to the published anti-AD literature of each compound; MW: Molecular Weight; H-BA: H-Bond Acceptor; H-BD: H-Bond Donor

ISSN: 2662-7671