Rapid Profiling of Chemical Constituents in Qingfei Paidu Granules Using High Performance Liquid Chromatography Coupled with Q Exactive Mass Spectrometry

Abstract

Qingfei Paidu (QFPD) granules have played a critical role during the Coronavirus Disease 2019 (COVID-19) in China. However, worldwide acceptance has been a problem because of the complex ingredients and unique theory of treatment. In this study, high-performance liquid chromatography (HPLC)-Q Exactive Orbitrap-mass spectrometry (MS) and the Orbitrap traditional Chinese medicine library (OTCML) were used to investigate the chemical constituents of QFPD granules. By comparing retention times, masses, isotope ion patterns, and MS 2 profiles, 108 compounds were putatively identified using the OTCML combined with manual verification, including 12 alkaloids, 49 flavonoids, 13 terpenoids, 14 phenylpropanoids, 4 phenolic acids, 5 phenols, and 11 other phytochemicals. Of these compounds, 17 were confirmed using reference standards. In addition, representative compounds of these different chemical types were used as examples to analyze the fragmentation pathways and characteristic product ions. Moreover, 20 herbs within the QFPD granules were also identified to establish the sources of these chemical components. This is the first rapid profiling of the chemical constituents of QFPD granules using HPLC-Q Exactive Orbitrap-MS and yields valuable information for further quality control and mechanistic studies of QFPD granules. Supplementary Information The online version contains supplementary material available at 10.1007/s10337-021-04085-0.

Identification of Potential TMPRSS2 Inhibitors for COVID-19 Treatment in Chinese Medicine by Computational Approaches and Surface Plasmon Resonance Technology

“…The constructed TMPS2 model is displayed as a cartoon in Figure A, and the unique catalytic triad residues (HIS296, ASP345, and SER441) and residues in the substrate binding site (ASP435 and GLY439) are shown in Figure B. Studies suggested that interfering the residues within this cavity could potentially screen good candidates for TMPS2 inhibitors. ,, Therefore, these residues were considered as a docking site for virtual screening in subsequent studies.…”

“…Chemical compounds of JHQG, LHQW, QFPD, , and XBJ − were retrieved and obtained from the literature study. For the recipes of JHQG and XFBD, the ingredients were predicted in the TCMSP database () as they cannot be accessed through literature research studies.…”

“…Studies suggested that interfering the residues within this cavity could potentially screen good candidates for TMPS2 inhibitors. 39,40,60 Therefore, these residues were considered as a docking site for virtual screening in subsequent studies.…”

Integrating UPLC-HR-MS/MS, Network Pharmacology, and Experimental Validation to Uncover the Mechanisms of Jin’gan Capsules against Breast Cancer

“…Then, the collected raw data were imported into Compound Discoverer 3.0 software to perform qualitative analysis. The measured spectra of the secondary fragments were matched with the mzCloud network database and the Orbitrap Traditional Chinese Medicine Library (OTCML) . The UPLC-HR-MS/MS analysis was conducted at the Analysis and Testing Center of The Key Laboratory of Chemistry for Natural Products of Guizhou Province and Chinese Academic of Sciences.…”

High-Performance Liquid Chromatography–Diode Array Detection Combined with Chemometrics for Simultaneous Quantitative Analysis of Five Active Constituents in a Chinese Medicine Formula Wen-Qing-Yin

“…At present, many quantitative methods have been developed for simultaneously determining active constituents in TCM, including ultra-high-performance liquid Chemosensors 2022, 10, 238 2 of 11 chromatography, high-performance liquid chromatography (HPLC), and capillary electrophoresis in combination with MS, diode array detector, or UV, etc. [20][21][22][23][24].…”