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Article in Chinese | WPRIM | ID: wpr-879141


To investigate the potential molecular mechanism of the combination of Platycodonis Radix and Lilii Bulbus with the homology of medicine and food in the treatment of pneumonia by means of network pharmacology and in vitro verification experiment. Under the condition of bioavailability(OB)≥30% and drug-like(DL)≥0.18, the active components of Platycodonis Radix and Lilii Bulbus were screened in TCMSP database; the prediction targets of active components were searched from TCMSP, DrugBank and other databases, and the potential targets of pneumonia were obtained through GeneCards and OMIM database. The common targets were obtained by the intersection of drug and disease targets. The PPI network of common targets was constructed by STRING 11.0, and the core targets were obtained by topological analysis. Then the core targets received GO and KEGG analysis with use of WebGestalt and Metascape. The "component-target-pathway" network was constructed with the help of Cytoscape 3.7.1 software, and the component-target molecular docking verification was carried out with Discovery Studio 2016 software. Finally, the core targets and pathways were preliminarily verified in vitro. In this study, 12 active components were screened, 225 drug prediction targets and 420 potential diseases targets were obtained based on data mining method, and 14 core targets were obtained by topological analysis, including TNF, MMP9, AKT1, IL4 and IL2. The enrichment results of GO and KEGG showed that "Platycodonis Radix and Lilii Bulbus" drug pair may regulate inflammation, cell growth and metabolism by acting on 20 key signaling pathways such as TNF and IL-17, thereby exerting anti-pneumonia effects. The results of molecular docking showed that 12 active components had good binding ability with 14 core targets. In vitro experiment results showed that the core components of "Platycodonis Radix and Lilii Bulbus" drug pair could inhibit the expression of MMP9 and TNF-α by regulating TNF signal pathway. This study confirmed the scientificity and reliability of the prediction results of network pharmacology, and preliminarily revealed the potential molecular mechanism of the compatibility of Platycodonis Radix and Lilii Bulbus in the treatment of pneumonia. It provides a novel insight on systematically exploring the mechanism of the compatible use of Platycodonis Radix and Lilii Bulbus, and has a certain reference value for the research, development and application of new drugs.

Drugs, Chinese Herbal , Humans , Medicine, Chinese Traditional , Molecular Docking Simulation , Pneumonia/drug therapy , Reproducibility of Results
Article in Chinese | WPRIM | ID: wpr-905840


Objective:To quickly analyze and identify the components in raw and wine-processed products of <italic>Polygonatum cyrtonema</italic> (PC) dried rhizomes by ultra-high performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF-MS), and then find out the differential components before and after processing. Method:The ACQUITY UPLC BEH C<sub>18</sub> column (2.1 mm×100 mm, 1.8 μm) was used with 0.1% formic acid aqueous solution-acetonitrile as the mobile phase for gradient elution at a flow rate of 0.25 mL·min<sup>-1</sup>. Electrospray ionization was selected for collection and detection in positive and negative ion modes, and the data were analyzed by PeakView According to the retention time, accurate relative molecular weight and fragmentation ion information provided by MS, and combined with the reference substance and literature, the components were identified. After normalized treatment, the MS data of each sample were analyzed with principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA), and then the differential components before and after processing were screened according to the principle that variable importance in the projection (VIP) value was >1. Result:A total of 38 components were identified from raw and wine-processed products of PC dried rhizomes, including 15 steroidal saponins, 6 alkaloids, 3 flavonoids, 2 amino acids, 2 organic acids and 10 others. The results of PCA and OPLS-DA showed that there were significant differences in the contents of components in PC dried rhizomes before and after processing, and 16 differential components such as kingianoside Z, disporopsin and linoleic acid were screened. Conclusion:UPLC-Q-TOF-MS technique can accurately and comprehensively identify the components in PC dried rhizomes, these components are mainly steroidal saponins, flavonoids and alkaloids. It takes a great difference in the contents of components before and after processing, and transformation of the same category components is the main reason for the differences of raw and wine-processed products, which will provide reference for the researches on material basis and processing chemistry of PC dried rhizomes.