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Material basis of Chinese herbal formulas explored by combining pharmacokinetics with network pharmacology.

Pei L, Bao Y, Liu S, Zheng J, Chen X - PLoS ONE (2013)

Bottom Line: However, the bioactive compounds that account for their therapeutic effects remain unclear.Up to 12 compounds were detected in the BZ decoction, but only 5 could be analyzed using PK parameters.Combined PK results, network pharmacology analysis revealed that 4 compounds might serve as the material basis for BZ.

View Article: PubMed Central - PubMed

Affiliation: Pharmacology Laboratory of Traditional Chinese Medicine, Longhua Hospital, Shanghai University of Traditional Chinese Medicine, Shanghai, China.

ABSTRACT
The clinical application of Traditional Chinese medicine (TCM), using several herbs in combination (called formulas), has a history of more than one thousand years. However, the bioactive compounds that account for their therapeutic effects remain unclear. We hypothesized that the material basis of a formula are those compounds with a high content in the decoction that are maintained at a certain level in the system circulation. Network pharmacology provides new methodological insights for complicated system studies. In this study, we propose combining pharmacokinetic (PK) analysis with network pharmacology to explore the material basis of TCM formulas as exemplified by the Bushen Zhuanggu formula (BZ) composed of Psoralea corylifolia L., Aconitum carmichaeli Debx., and Cnidium monnieri (L.) Cuss. A sensitive and credible liquid chromatography tandem mass spectrometry (LC-MS/MS) method was established for the simultaneous determination of 15 compounds present in the three herbs. The concentrations of these compounds in the BZ decoction and in rat plasma after oral BZ administration were determined. Up to 12 compounds were detected in the BZ decoction, but only 5 could be analyzed using PK parameters. Combined PK results, network pharmacology analysis revealed that 4 compounds might serve as the material basis for BZ. We concluded that a sensitive, reliable, and suitable LC-MS/MS method for both the composition and pharmacokinetic study of BZ has been established. The combination of PK with network pharmacology might be a potent method for exploring the material basis of TCM formulas.

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The chemical structures of 15 constituents in BZ.
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pone-0057414-g001: The chemical structures of 15 constituents in BZ.

Mentions: Fifteen standard compounds (psoralen, isopsoralen, corylifolin, corylifolinin, psoralidin, xanthotoxin, bergapten, osthole, imperatorin, aconitine, hypaconitine, mesaconitine, benzoylaconine, benzoylhypaconine, and benzoylmesaconitine; Figure 1), were purchased from Weikeqi Biological Technology Co., Ltd. (Chengdu, China). The purities of the compounds were >98% as determined by high-performance liquid chromatography (HPLC). The stock solution of each standard was prepared at a concentration of 1 mg/mL in 50% MeOH and stored at −80°C until use. The herbs P. corylifolia, A. carmichaeli, and C. monnieri were purchased from Longhua Hospital (Shanghai, China). HPLC-grade methanol (MeOH, 99.9%) and formic acid were obtained from Fisher (Fair Lawn, NJ, USA). Distilled water was produced from a Millipore water purification system.


Material basis of Chinese herbal formulas explored by combining pharmacokinetics with network pharmacology.

Pei L, Bao Y, Liu S, Zheng J, Chen X - PLoS ONE (2013)

The chemical structures of 15 constituents in BZ.
© Copyright Policy
Related In: Results  -  Collection

Show All Figures
getmorefigures.php?uid=PMC3585395&req=5

pone-0057414-g001: The chemical structures of 15 constituents in BZ.
Mentions: Fifteen standard compounds (psoralen, isopsoralen, corylifolin, corylifolinin, psoralidin, xanthotoxin, bergapten, osthole, imperatorin, aconitine, hypaconitine, mesaconitine, benzoylaconine, benzoylhypaconine, and benzoylmesaconitine; Figure 1), were purchased from Weikeqi Biological Technology Co., Ltd. (Chengdu, China). The purities of the compounds were >98% as determined by high-performance liquid chromatography (HPLC). The stock solution of each standard was prepared at a concentration of 1 mg/mL in 50% MeOH and stored at −80°C until use. The herbs P. corylifolia, A. carmichaeli, and C. monnieri were purchased from Longhua Hospital (Shanghai, China). HPLC-grade methanol (MeOH, 99.9%) and formic acid were obtained from Fisher (Fair Lawn, NJ, USA). Distilled water was produced from a Millipore water purification system.

Bottom Line: However, the bioactive compounds that account for their therapeutic effects remain unclear.Up to 12 compounds were detected in the BZ decoction, but only 5 could be analyzed using PK parameters.Combined PK results, network pharmacology analysis revealed that 4 compounds might serve as the material basis for BZ.

View Article: PubMed Central - PubMed

Affiliation: Pharmacology Laboratory of Traditional Chinese Medicine, Longhua Hospital, Shanghai University of Traditional Chinese Medicine, Shanghai, China.

ABSTRACT
The clinical application of Traditional Chinese medicine (TCM), using several herbs in combination (called formulas), has a history of more than one thousand years. However, the bioactive compounds that account for their therapeutic effects remain unclear. We hypothesized that the material basis of a formula are those compounds with a high content in the decoction that are maintained at a certain level in the system circulation. Network pharmacology provides new methodological insights for complicated system studies. In this study, we propose combining pharmacokinetic (PK) analysis with network pharmacology to explore the material basis of TCM formulas as exemplified by the Bushen Zhuanggu formula (BZ) composed of Psoralea corylifolia L., Aconitum carmichaeli Debx., and Cnidium monnieri (L.) Cuss. A sensitive and credible liquid chromatography tandem mass spectrometry (LC-MS/MS) method was established for the simultaneous determination of 15 compounds present in the three herbs. The concentrations of these compounds in the BZ decoction and in rat plasma after oral BZ administration were determined. Up to 12 compounds were detected in the BZ decoction, but only 5 could be analyzed using PK parameters. Combined PK results, network pharmacology analysis revealed that 4 compounds might serve as the material basis for BZ. We concluded that a sensitive, reliable, and suitable LC-MS/MS method for both the composition and pharmacokinetic study of BZ has been established. The combination of PK with network pharmacology might be a potent method for exploring the material basis of TCM formulas.

Show MeSH