Reconstruction of Quality Marker System for Xiaoqinglong Decoction Using UHPLC-Q-Exactive Orbitrap MS, Network Pharmacology, and Molecular Docking

Abstract

Xiaoqinglong decoction (XQLT), a classical traditional Chinese medicine (TCM) formula, has demonstrated significant efficacy in the treatment of asthma. However, existing quality evaluation methods for this compound lack direct correlation with its therapeutic effects. This study aims to identify the chemical constituents of XQLT and establish quality markers (Q-Markers) associated with its efficacy in asthma treatment. UHPLC-Q-Exactive Orbitrap MS, assisted by comprehensive database analysis, was employed for the total component analysis of XQLT. This approach facilitated the evaluation of Q-Markers based on the principles of component testability, ingredient specificity, and formula compatibility environment. The identified compounds were subsequently subjected to network pharmacology, bioinformatics, and molecular docking analyses to further assess their component validity and traceability. A total of 143 chemical components were identified, including flavonoids, terpenoids, and steroids, organic acids, phenylpropanoids, alkaloids, sugars and derivatives, and other components. Seven key compounds, 18β-glycyrrhetinic acid, liquiritin, formononetin, liquiritigenin, 6-gingerol, neoisostegane, and 2-Methoxycinnamaldehyde, were proposed as potential Q-Markers for XQLT in asthma treatment. The establishment of Q-Markers not only enhances the understanding of XQLT's therapeutic mechanisms but also provides a scientific basis for its pharmacodynamic material foundation and quality control.