Systems Pharmacology for Investigation of the Mechanisms of Action of Traditional Chinese Medicine in Drug Discovery
Zhang W, Huai Y, Miao Z, Qian A, Wang Y. · Frontiers in Pharmacology · 2019 July 11
DOI 10.3389/fphar.2019.00743
Objective
We proposed a novel approach of systems pharmacology to identify the bioactive compounds, predict their related targets, and illustrate the molecular mechanisms of action of TCM.
Conclusions
TCM is a complex mixed system with multiple components and multiple targets; thus, the identification of the potential bioactive molecules and the dissection of the underlying mechanisms of action to establish the optical drug combinations are the essential tasks of TCM. Fortunately, the advent of systems pharmacology framework provides powerful tools for TCM studies: 1) new methods for identification of active components/groups of TCM from the whole perspective. More than 10 mathematical models, including PreOB and PreHF, have been developed, which overcome the limitation of TCM in pharmacokinetic and pharmacodynamic experiments, providing convenient approaches for the discovery of effective substances; 2) large-scale target prediction systems of TCM, with three approaches (SysDT, WES, and Pred-binding) as new tools for drug target discovery; 3) the probability ensemble approach (PEA) model as a novel tool for the dissection of mechanisms of action and the prediction of new indications of TCM; and 4) a novel network of elementary subgraphs and a dynamic model was proposed for the large-scale screening of weak-binding compound in TCM.
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