Pharmacological Material Basis of Chushi Weiling Decoction and Its Mechanism in Eczema and Herpes Zoster Based on UPLC-Q-TOF-MS, GC-MS, and Network Pharmacology

Abstract

Chushi Weiling Decoction (CWD) is a classic prescription in traditional Chinese medicine used to treat dampness-heat skin diseases. However, the material composition of CWD and its therapeutic mechanism remained largely unknown. This study aimed to investigate the pharmacological material basis of CWD and their potential therapeutic effects using ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS), gas chromatography-mass spectrometry (GC-MS), and network pharmacology. In this work, UPLC-Q-TOF-MS and GC-MS technologies were used to identify the main components of CWD. The UPLC-Q-TOF MS analysis was performed on a Thermo-Accucore aQ C18 (100 mm × 2.1 mm, 2.6 μm; ThermoFisher, United States) with a mobile phase consisting of acetonitrile–0.1% formic acid aqueous solution in MSE mode. The GC-MS analysis was performed on an HP-5MS UI (0.25 mm × 30 m × 0.25 μm; Agilent, United States) of headspace injection. Treatment mechanisms of eczema and herpes zoster were explored using network pharmacology methods and enrichment analysis. Our data showed that there were 194 compounds identified using UPLC-Q-TOF-MS and 92 compounds identified using GC-MS. The mass spectrometric fragmentation rules of terpenoids, flavonoids, phenylpropanoids, phenolic acid esters, and alkaloids in CWD were summarized. Network pharmacology provided targets and pathways, and molecular docking indicated that alisol J 23-acetate, kaempferol, anomalin, and cinnamaldehyde tend to combine with target proteins in a good case at a low level of binding energy. Given the above, this study provides a reference for the material basis of CWD, and suggests that CWD may play a therapeutic role in eczema and herpes zoster by (1) anti-inflammatory, antiviral, mediating immune response; and (2) regulating steroid metabolism.