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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

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

Compound Pubchem ID HIA BBB MW AlogP H-BA H-BD q value Structure 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
  1. 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