UHPLC-Q-TOF-MS/MS and Network Pharmacology Analysis to Reveal Quality Markers of Xinjiang Cydonia oblonga Mill. for Antiatherosclerosis

Abstract

Cydonia oblonga Mill. (COM), mature fruit of genus Rosaceae, is consumed as a kind of traditional Chinese medicinal herb. Previous studies have shown that the components in COM extract have antioxidant, anti-inflammatory, blood pressure-lowering, blood lipid-lowering, antithrombotic, and other biological activities. However, the quality markers (Q-markers) of atherosclerosis (AS) have not been elucidated. The Q-marker is based on the five core principles of traceability, transferability, specificity, measurability, validity, and prescription dispensing. In this study, the quality markers of quince were investigated by applying the ultraperformance liquid chromatography-time-of-flight mass spectrometry (UHPLC/Q-TOF-MS/MS) method and network pharmacology method to highlight the three core elements which are, respectively, traceability transmission, measurability, and validity. At the first step, 72 components were identified by applying the ultraperformance liquid chromatography-time-of-flight mass spectrometry (UHPLC/Q-TOF-MS/MS) method. In the next step, 46 candidate components of COM anti-AS were obtained by network pharmacology, and then, 27 active components were filtered with the molecular docking assay. Finally, the 27 active components were intersected with 10 active components obtained by mass transfer and traceable quality markers. Four anti-AS Q-markers of COM were identified, including caffeic acid, chlorogenic acid, ellagic acid, and vanillic acid, which provided a reference for the quality control of quince. The methods and strategies can also be applied to other traditional Chinese medicines and their compound preparations, providing new ideas on the quantitative evaluation and identification of quality markers.

Quality assessment and Q‐markers discovery in Citri Sarcodactylis Fructus by integrating serum pharmacochemistry and network pharmacology

“…Then, the results were imported into Cytoscape version 3.7.1 to obtain the PPI network, and the degree value was calculated using the NetworkAnalyzer plug‐in to obtain the key proteins of the PPI network. In this network, nodes represent proteins, and each edge represents an interaction relationship: The node colors reflect the magnitude of the degree value; the larger the node, the darker is its degree value and the more critical is the node; and the thickness of the edge indicates the magnitude of the combined score 25,26 …”

“…In this network, nodes represent proteins, and each edge represents an interaction relationship: The node colors reflect the magnitude of the degree value; the larger the node, the darker is its degree value and the more critical is the node; and the thickness of the edge indicates the magnitude of the combined score. 25,26…”

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“…The total ion chromatogram refers to the figure of the total time or scanning times of all ions after the intensity of all ions which is added within the selected mass range (Simayi et al, 2022). The total ion flow diagram of positive and negative ions of TFM is shown in Figure 1.…”