祖卡木颗粒治疗新型冠状病毒肺炎的潜在物质基础研究

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Abstract Objective To explore the potential material basis of Zukamu Granules in the treatment of corona virus disease 2019 (COVID-19) through network pharmacology and molecular docking techniques. Methods The chemical constituents and targets of ten medicinal herbs in Zukamu Granules were retrieved from China national knowledge infrastructure and traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) database. GeneCards and NCBI databases were used to obtain the COVID-19 targets, the corresponding Genes of the targets were searched in the UniProt database, Cytoscape3.7.2 was used to construct the network of herb-ingredient-target-disease, and the gene ontology (GO) enrichment analysis and kyoto encyclopedia of genes and genomes pathway (KEGG) pathway analysis were performed on the targets using the Bioconductor biological information software package. The predicted core ingredients were docking with the novel coronavirus 3CL hydrolase (SARS-CoV-2 3CL hydrolase) and the angiotensin converting enzyme Ⅱ (ACE2) respectively. Results The herb-ingredient-target-disease network consisted of 114 ingredients and 50 targets. There were 1876 items obtained by GO enrichment analysis (P ≤ 0.05), including 1754 biological process, 33 cell components and 89 molecular functions. There were 155 signal pathways obtained by KEGG pathway analysis (P ≤ 0.05). The binding energies of quercetin, kaempferol, luteolin and other components in the Zukamu Granules with SARS-COV-2 3CL hydrolase and ACE2 enzyme were all less than -5.0 kJ/mol. Conclusion Quercetin, kaempferol, luteolin and other components in Zukamu Granules can act on multiple signaling pathways by binding with SARS-CoV-2 3CL hydrolase and ACE2 enzyme, thus playing a therapeutic role on COVID-19.

Key words： Network pharmacology Molecular docking Zukamu Granules Corona virus disease 2019 Angiotensin converting enzyme Ⅱ SARS-CoV-2 3CL hydrolase

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	FAN Chenyang1 MA Xuan1
	2 JI Zhihong1 LI Keao1 LI Zhijian3

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FAN Chenyang1 MA Xuan1,2 JI Zhihong1 LI Keao1 LI Zhijian3. Basic research on potential substances of Zukamu Granules for treatment of corona virus disease 2019[J]. 中国医药导报, 2021, 18(3): 9-16.

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http://www.yiyaodaobao.com.cn/EN/ OR http://www.yiyaodaobao.com.cn/EN/Y2021/V18/I3/9

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