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

Publication: ACS Omega
Software: ADMET Predictor®


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.

By Zhiqiang Luo , Guohua YuXing HanYang LiuGuopeng WangXueyan LiHaiyang Yang, and Wenyan Sun