Screening potential Q-Marker from Huoxiang Zhengqi Shui based on UPLC-Q-TOF-MS fingerprints and molecular docking

ABSTRACT

Objective To screen the potential quality markers (Q-Marker) of anti-coronavirus of Huoxiang Zhengqi Shui (, HZS) based on the ultra-performance liquid chromatography-quadrupole-time of flight-mass spectrometry (UPLC-Q-TOF-MS) fingerprints and molecular docking. Methods UPLC-Q-TOF-MS fingerprints and chemometric methods were employed to establish fingerprints and find out the difference between the peaks for the 27 batches of HZS samples. The SARS-CoV-2 main protease (Mpro) inhibition potential of the differential compounds among the 27 batches of HZS were further predicted by molecular docking with remdesivir as positive control. Results The UPLC-Q-TOF-MS fingerprints of 27 batches of HZS samples were set up with 27 common peaks. Combined with hierarchical clustering analysis (HCA) and principal component analysis (PCA), 14 common peaks were determined as differential compounds, and nine of them were identified as hesperidin, oxypeucedanin, neobyakangelicol, sinensetin, glycyrrhizic acid, 3,5,6,7,8,3',4'-heptamethoxyflavone, tangeretin, imperatorin and phellopterin. Molecular docking results showed that a total of six differential compounds were proven to have a certain inhibitory effect on SARS-CoV-2 Mpro, which can be used as potential Q-Marker of HZS, including hesperidin, oxypeucedanin, neobyakangelicol, glycyrrhizic acid, imperatorin and phellopterin. Conclusion The potential Q-Marker of HZS was determined by UPLC-Q-TOF-MS fingerprints, chemometric analysis and molecular docking. This method may provide a certain reference for the identification of various drug components, analysis of the differences of the same type drug components and pharmaceutical activity evaluation. Copyright © 2022 Editorial Office of Chinese Traditional and Herbal Drugs. All rights reserved.