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.

Rixin Liang,Defeng Li,Yi Zhang,Yan Ma,Yun Lei,Xiumei Gao,Luqi Huang,Jan P A Baak,Shihuan Tang,Guangrong Zhu,Yanqiong Zhang,Na Lin,Huaqiang Zhai,Haiyu Xu,Hongjun Yang

doi:10.1371/journal.pone.0101432

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.

Highlights

Traditional Chinese medicine (TCM) is one of the oldest medical systems of health care, and it has been used in East Asian countries such as China, Japan, and Korea for thousands of years [1,2]
Network pharmacology has provided a means to improve understanding of the molecular mechanisms underlying the therapeutic effects of traditional Chinese medicines [3,4,5]
These findings suggested that the therapeutic effects of dragon’s blood (DB) on colitis may involve this pathway

Summary

Introduction

Traditional Chinese medicine (TCM) is one of the oldest medical systems of health care, and it has been used in East Asian countries such as China, Japan, and Korea for thousands of years [1,2]. TCM chemical databases such as TCM Database@Taiwan [6] and HerbBioMap database [7] and some literature generally provide the main sources of information on the chemical profiles of traditional Chinese medicines. These are not always accurate because the chemical profiles of traditional Chinese medicines can vary significantly, depending on the geographical origin of the materials used, the harvest time, pretreatments, and manufacturing processes employed. The development of rapid high-throughput approaches to studying TCM compositions and mechanisms, combining chemical analysis, prediction of absorption, distribution, metabolism, and excretion (ADME), and network pharmacology is required

Methods

Results

Conclusion