Exploring the Active Components of Simotang Oral Liquid and Their Potential Mechanism of Action on Gastrointestinal Disorders by Integrating Ultrahigh-Pressure Liquid Chromatography Coupled with Linear Ion Trap-Orbitrap Analysis and Network Pharmacology

Simotang oral liquid
(SMT), a well-known traditional Chinese medicine
formula composed of four medicinal and edible plants, has been extensively
used for treating gastrointestinal disorders (GIDs) since ancient
times. However, the major active constituents and the underlying molecular
mechanism of SMT on GIDs are still partially understood. Herein, the
preliminary chemical profile of SMT was first identified by ultrahigh-pressure
liquid chromatography coupled with linear ion trap-Orbitrap tandem
mass spectrometry (UHPLC-LTQ-Orbitrap). In total, 70 components were
identified. Then, a network pharmacology approach integrating target
prediction, pathway enrichment analysis, and network construction
was adopted to explore the therapeutic mechanism of SMT. As a result,
170 main targets were screened out and considered as effective players
in ameliorating GIDs. More importantly, the major hubs were found
to be highly enriched in a calcium signaling pathway. Furthermore,
26 core SMT-related genes were identified, which may play key roles
in ameliorating gastrointestinal motility. In conclusion, this work
would provide valuable information for further development and clinical
application of SMT.