4、甘草查爾酮A等18個(gè),靶標(biāo)主要涉及PTGS2、NOS2、MAPK14、PPARG、PTGS1等55個(gè),PPI核心網(wǎng)絡(luò)涉及GAPDH、TP53、MAPK3、EGFR、TNF、IL6等11個(gè)靶標(biāo)。通過GO富集獲得BP、MF和CC條目分別352、71和41條,獲得121條(P<0.05) KEGG信號通路,核心通路有33條,主要涉及乙型肝炎、甲型流感、PI3K-Akt信號通路、丙型肝炎、HIF-1信號通路、TNF信號通路、MAPK信號通路、T細(xì)胞受體信號通路、VEGF信號通路等。驢食草酚和3'-甲氧基光甘草定與ACE2有較好的結(jié)合活性,刺果甘草查爾酮、驢食草酚和咖啡酸與3CLpro具有較好的結(jié)合活性。結(jié)論闡釋了祛肺毒一號方治療COVID-19的多靶標(biāo)、多通路協(xié)同作用,為中醫(yī)藥治療COVID-19提供一定的科學(xué)依據(jù)與參考。;Objective To explore the material basis and potential mechanism of Qufeidu No.1 Prescription in the treatment of corona virus disease 2019 (COVID-19) by network pharmacology and molecular docking technology. Methods The meridian tropism of each flavor in Qufeidu No. 1 prescription was searched and drug flavor-meridian tropism network was constructed; the potential active components of Qufeidu No.1 prescription were searched and screened on traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP), and the ingredients which did not meet the above conditions but with pharmacological activity were supplemented by literature search. The component-related targets were obtained by TCMSP and Swiss Target prediction database, the disease targets of COVID-19 were acquired by Genecards database; DAVID database was used to annotate the KEGG pathway and analyze the functional enrichment of GO for the common targets of components and diseases and the target protein interaction PPI network and component-target-pathway network were constructed by STRING database and Cytoscape 3.5.1 software. Sybyl-x.v1.3 software was used to verify the molecular docking, and PyMOL software was used to plot the better docking results. Results The traditional Chinese medicine in Qufeidu No. 1 prescription mainly belongs to the lung meridian and stomach meridian. Through prediction and screening, 260 components and 85 targets were obtained. There were 18 core compounds including quercetin, β-sitosterol, caffeic acid, ginsenoside RH4, glycyrrhizin chalcone A and 55 targets including PTGS2, NOS2, Mapk14, PPARG and PTGS1. The PPI core network involved 11 targets such as GAPDH, TP53, mapk3, EGFR, TNF and IL6 and so on. Through GO enrichment, 352, 71 and 41 BP, MF and CC entries respectively obtained, 121 (P < 0.05) KEGG signal pathways were gained, of which 33 were core pathways, mainly related to hepatitis B, influenza A, PI3K Akt signal pathway, hepatitis C, HIF-1 signal pathway, TNF signal pathway, MAPK signal pathway, T cell receptor signal pathway, VEGF signal pathway, etc. Among them, vestitol and 3'-methoxyglabridin had good binding activity with ACE2; while glycalicacone, vestitol and caffeic acid had good binding activity with 3clpro. Conclusion The mechanism of COVID-19 treated by Qufeidu No. 1 Prescription is explained, providing certain scientific basis and reference for Chinese medicine in treating new crown pneumonia."/>

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首頁 > 過刊瀏覽>2021年第44卷第4期 >2021,44(4):736-744. DOI:10.7501/j.issn.1674-6376.2021.04.009
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基于網(wǎng)絡(luò)藥理學(xué)和分子對接方法祛肺毒一號方治療新型冠狀病毒肺炎作用機(jī)制研究

Study on mechanism of Qufeidu No.1 Prescription in treatment of corona virus disease 2019 based on network pharmacology

發(fā)布日期:2021-04-07
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