Abstract
The flower of Trollius chinensis Bunge was widely used for the treatment of inflammation-related diseases in traditional Chinese medicine (TCM). In order to clarify the anti-inflammatory mechanism of this Chinese herbs, a comprehensive network pharmacology strategy that consists of three sequential modules (pharmacophore matching, enrichment analysis and molecular docking.) was carried out. As a result, Apoptosis signal-regulating kinase 1 (ASK1), Janus kinase 1 (JAK1), c-Jun N-terminal kinases (JNKs), transforming protein p21 (HRas) and mitogen-activated protein kinase 14 (p38α) that related to the anti-inflammatory effect were filtered out. In further molecular dynamics (MD) simulation, the conformation of CID21578038 and CID20055288 were found stable in the protein ASK1 and JNKs respectively. The current investigation revealed that two effective compounds in the flower of Trollius chinensis Bunge played a crucial role in the process of inflammation by targeting ASK1 and JNKs, the comprehensive strategy can serve as a universal method to guide in illuminating the mechanism of the prescription of traditional Chinese medicine by identifying the pathways or targets.
Highlights
The flower of Trollius chinensis Bunge was a Chinese herb for the treatment of inflammation-related diseases such as tract infection, tonsillitis, and pharyngitis that caused by toxic heat[1]
The effects produced by the flower of Trollius chinensis Bunge cannot be adequately explained by considering separately each ingredient in it, so it was necessary for applying the traditional Chinese medicine (TCM) network pharmacology method to illuminate the anti-inflammatory mechanism of this Chinese herb
The strategy was composed with three sequential modules: predicting potential target by the reverse docking method, enrichment analysis according to GO terms and KEGG, docking and molecular dynamics technology for investigating the binding affinity and stability of ligand-receptor conformation
Summary
The flower of Trollius chinensis Bunge was a Chinese herb for the treatment of inflammation-related diseases such as tract infection, tonsillitis, and pharyngitis that caused by toxic heat[1]. It would be interesting and significative to study the molecular mechanism of the treatment of inflammation by effective compounds in the Chinese herb. A set of TCM network pharmacology methods was created for sequencing disease-related genes, predicting the targeting distribution and pharmacological effects of herbal compounds, revealing the common modular association of “drug-target-pathway-disease”, and screening synergistic compounds in TCM formulations efficiently[15,16,17]. The effects produced by the flower of Trollius chinensis Bunge cannot be adequately explained by considering separately each ingredient in it, so it was necessary for applying the TCM network pharmacology method to illuminate the anti-inflammatory mechanism of this Chinese herb.
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