Metabolic Profile In Vivo and Potential Mechanisms of Danggui Jianzhong Decoction Against Gastric Ulcer by Ultra-High-Performance Quadrupole Time-of-Flight Mass Spectrometry Combined With Network Pharmacology Analysis

Abstract

This study employed an integrated approach that combined ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS) with network pharmacology to systematically characterize the phytochemical components and metabolites of Danggui Jianzhong decoction (DGJZD), as well as to elucidate its underlying mechanism. The results showed that a total of 109 compounds were identified. A total of 184 DGJZD-related xenobiotics were screened out in rat bio-samples. Network pharmacology identified 32 active components connecting 25 targets, and the data from the network pharmacology analysis suggested that inflammatory and cancer signaling pathways, EGFR tyrosine kinase inhibitor resistance, PI3K-Akt signaling pathway, and VEGF signaling pathway contribute significantly to the therapeutic effects of DGJZD on gastric ulcer (GU). PTGS2, IL2, PTGS1, PPARG, and EGFR have a high degree and have been proved to have a strong impact on the pathological process. We validated the stable and tight binding of PTGS2, IL2, PTGS1, PPARG, and EGFR with the related core components through molecular docking and molecular dynamics simulation. Taken together, the study clearly gave a comprehensive metabolic profile of DGJZD in vivo first. Our work reveals to study the material basis of the protective effects of DGJZD against GU and the underlying mechanisms.