The discovery of multi-target compounds with anti-inflammation activity from traditional Chinese medicine by TCM-target effects relationship spectrum

Ethnopharmacological relevance: Rhei Radix et Rhizoma, Lonicerae Japonicae Flos and Zingiberis Rhizoma was widely used in the treatment of inflammatory disease. The discovery of new multi-target compounds for new drug from the TCM was a possible direction. Aim of the study: Multi-target compounds screening based on polypharmacology was an effective method. As an interdisciplinary field, polypharmacology screen multi-target compounds by various methods. So, a flexible screening framework to avoid the disadvantage of single methods is considered to have great significance. Materials and methods: The research propose a common framework called Traditional Chinese medicine targeteffect relationship spectrum (TCM-TERS). TCM-TERS was constructed based on the pharmacophore and molecular docking models, which provided predicted activity by compounds screening. TCM-TERS merge the results of different models and visualize the targeted activity of each compounds. Then the TCM-TERS were analyzed by the analytic hierarchy process and active components were chosen by the contributing factors. The activity of components was verified on the RAW264.7 by RT-PCR. Results: This article constructed TCM-TERS of Rhei Radix et Rhizoma, Lonicerae Japonicae Flos and Zingiberis Rhizoma with the COX-2, mPGES-1, 5-LOX and SPLA2-IIA. Seven compounds were chosen with multiple targeted activity based on the TCM-TERS, which showed remarkable activity in RT-PCR. Conclusion: The TCM-TERS was an efficient interdisciplinary method for drug discovery of the TCM, which provide a flexible method to the researcher that can screen specific compounds with multiple screening methods.

Automated summary

The study proposed a framework called Traditional Chinese medicine target-effect relationship spectrum (TCM-TERS) for multi-target compound screening, which provided a flexible method for drug discovery in TCM research.