A systems biology-based approach to uncovering the molecular mechanisms underlying the effects of dragon's blood tablet in colitis, involving the integration of chemical analysis, ADME prediction, and network pharmacology

PLoS One. 2014 Jul 28;9(7):e101432. doi: 10.1371/journal.pone.0101432. eCollection 2014.

Abstract

Traditional Chinese medicine (TCM) is one of the oldest East Asian medical systems. The present study adopted a systems biology-based approach to provide new insights relating to the active constituents and molecular mechanisms underlying the effects of dragon's blood (DB) tablets for the treatment of colitis. This study integrated chemical analysis, prediction of absorption, distribution, metabolism, and excretion (ADME), and network pharmacology. Firstly, a rapid, reliable, and accurate ultra-performance liquid chromatography-electrospray ionization-tandem mass spectrometry method was employed to identify 48 components of DB tablets. In silico prediction of the passive absorption of these compounds, based on Caco-2 cell permeability, and their P450 metabolism enabled the identification of 22 potentially absorbed components and 8 metabolites. Finally, networks were constructed to analyze interactions between these DB components/metabolites absorbed and their putative targets, and between the putative DB targets and known therapeutic targets for colitis. This study provided a great opportunity to deepen the understanding of the complex pharmacological mechanisms underlying the effects of DB in colitis treatment.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Colitis / therapy*
  • Humans
  • Medicine, Chinese Traditional*
  • Spectrometry, Mass, Electrospray Ionization
  • Systems Biology*
  • Tandem Mass Spectrometry

Grants and funding

Financial support was provided by Key Projects in the National Science & Technology Pillar Program during the 11th Five-Year Plan Period (No. 2008BAI51B03), the National Natural Science Foundation of China (No. 81202793), Beijing Joint Project Specific Funds and independent topics supported by Operational expenses for basic research of China Academy of Chinese Medical Sciences (No. Z02063), Beijing Joint Project Specific Funds and the Fundamental Research Funds for the Central public welfare research institutes (Nos. ZZ070819, ZZ070831 and ZZ070830). Support was also provided in the form of salary for Guangrong Zhu as an employee at Datang Hanfang Pharmacy co.ltd. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.