Therapeutic material basis of Daqinglong Decoction: based on serum pharmacochemistry and network pharmacology

Abstract

Based on the ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MS) technology, the components of Daqinglong Decoction absorbed in serum were analyzed and identified, and the therapeutic material basis of the prescription was revealed via network pharmacology. UPLC conditions are as follows: Waters Acquity UPLC BEH C_(18) column(2.1 mm × 100 mm, 1.7 μm), mobile phase of 0.1% formic acid aqueous solution(A)-0.1% formic acid in acetonitrile(B), gradient elution. Peakview 2.0 and MetabolitePilot 1.5 were employed for the comparison of Daqinglong Decoction, blank serum, and serum after the administration of the decoction, and the components of Daqinglong Decoction absorbed in serum were analyzed based on MS/MS profiles in related database and literature. The targets of the components absorbed in serum were retrieved from SwissTargetPrediction, DrugBank, and Batman-TCM. With the search terms of common cold, influenza, flu, bronchitis, bronchiolitis, asthma, allergic rhinitis, rhinallergosis, allergic coryza, rheumatic arthritis, and nephritis, the related disease targets were screened out. Then the absorbed component-potential target gene network and absorbed component target-disease target network were constructed, followed by Gene Ontology(GO) term enrichment and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment analysis of the core targets. iGEMDOCK was employed for molecular docking of the absorbed components and core targets. In the serum after the administration of the decoction, 28 components were preliminarily identified, with 21 prototypes and 7 metabolites. Among them, 5 core components of ephedrine, demethylephedrine, glycyrrhetinic acid, p-hydroxybenzoic acid, and 2-methoxybenzoic acid were screened out, and 9 core targets, such as JUN, tumor protein 53(TP53), and protein kinase B(AKT1), were identified. Molecular docking showed high binding affinity of core components and core targets. Therefore, Daqinglong Decoction may exert therapeutic effect by regulating mitogen-activated protein kinase(MAPK), cyclic adenosine monophosphate(cAMP), and cyclic guanosine monophosphate(cGMP)-protein kinase G(PKG) signaling pathways and further improving and regulating inflammatory response and other physiological and pathological processes. This study clarifies the components of Daqinglong Decoction absorbed in serum and explores the therapeutic material basis of the prescription, which provides a reference for further elucidating the mechanism of Daqinglong Decoction and its clinical application.