Prediction of Quality Markers of Picrorhizae Rhizoma by Integrating LC-MS,Network Pharmacology and Molecular Docking Technology
Objective To predict the quality markers of Picrorhizae Rhizoma by integration of liquid chromatography-mass spectrometry(LC-MS),network pharmacology,and molecular docking.Methods UPLC-Q-Exactive Orbitrap-MS was used to qualitatively analyze the methanol extract of Picrorhizae Rhizoma.The chemical constituents of Picrorhizae Rhizoma were analyzed,and the components with higher relative content were selected as the pre-selected quality markers.The pre-selected quality markers were subjected to network pharmacological analysis,and the"quality marker component-target-pathway"diagram was constructed to determine the final quality markers of Picrorhizae Rhizoma.Molecular docking was performed on some key targets and their corresponding components to verify the results of network pharmacology analysis.Results LC-MS combined with network pharmacology analysis speculated seven quality markers including picroside Ⅰ,picroside Ⅱ,picroside Ⅲ,picroside Ⅳ,6-feruloylcatalpol,plantainoside D and minecoside.The results of molecular docking between the quality markers of Picrorhizae Rhizoma and the core target proteins of hepatitis showed that seven quality markers,such as picroside Ⅰ and picroside Ⅱ,had strong binding activity with different core targets,and the binding energies of molecular docking of the seven quality markers were all between-9.1--5.8 kJ/mol.Conclusion It is feasible to use LC-MS,network pharmacology and molecular docking to predict and analyze the quality markers of Picrorhizae Rhizoma.Prediction of the quality markers of Picrorhizae Rhizoma can provide reference for the quality control of Picrorhizae Rhizoma decoction pieces.
万方数据
维普
