An integrated approach of high‐performance liquid chromatography–mass spectrometry‐based chemical profiling, network pharmacology, and molecular docking to reveal the potential mechanisms of Qishen Gubiao granules for treating coronavirus disease 2019

Abstract

a traditional Chinese medicine preparation composed of nine herbs, have been widely used to prevent and treat coronavirus disease 2019 with good clinical efficacy. In the present study, an integrated strategy based on chemical profiling followed by network pharmacology and molecular docking was employed, to explore the active components and potential molecular mechanisms of Qishen Gubiao granules in the therapy of coronavirus disease 2019. Using the ultra-high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry technique, a total of 186 ingredients corresponding to eight structure types in Qishen Gubiao preparation were identified or structurally annotated with the elucidation of the fragmentation pathways in the typical compounds. The network pharmacology analysis screened 28 key compounds including quercetin, apigenin, scutellarein, luteolin and naringenin acting on 31 key targets, which possibly modulated signal pathways associated with immune and inflammatory responses in the treatment of coronavirus disease 2019. The molecular docking results observed that the top 5 core compounds

Quality grade evaluation of Nvjin Pills based on traditional Chinese medicine reference drug and network pharmacology of target‐focused compounds

“…We employed network pharmacology to explore the correlation between the 7 identified compounds and their anti-PCOS activity [26][27][28][29]. According to PPI analysis, the core targets were inputted into the network visualization software Cytoscape 3.9.0 to build the network (Figure 3) which had 51 nodes and 480 edges.…”

Combination of ultra‐performance liquid chromatography‐quadrupole time‐of‐flight mass spectrometry and network pharmacology to reveal the key effective compounds and mechanism of Shengxian decoction for ameliorating doxorubicin cardiotoxicity

“…Therefore, understanding the compounds in vivo in the pathological status would be beneficial to represent and reflect the overall efficacy. As network pharmacology is important and effective interrelated pharmacological processes that study the potential pharmacodynamic components and action mechanism of TCM, it has gradually involved to elucidate the synergistic effects of TCM based on multiple components, modes, and targets [2, 12].…”

Integrated strategy facilitates rapid in‐depth chemome characterization of traditional Chinese medicine prescriptions: Shengbai oral liquid as a case

“…Liquid chromatography−mass spectrometry/mass spectrometry (LC−MS/MS) is extensively favored as the fit‐for‐purpose analytical tool for the chemome characterization of complicated matrices, e.g., TCMPs, attributing to the incorporation of robust chromatographic separation potential from LC and great structural evidence acquisition ability from MS/MS [7]. In recent decades, LC techniques have experienced dramatic developments, such as multi‐dimension LC [8], multi‐column LC [9], and monolithic column LC [10]; hence, chromatographic separation now serves as the inferior challenge.…”