基于网络药理学和分子对接探讨血必净注射液治疗新型冠状病毒肺炎(COVID-19)的作用机制
作者:
作者单位:

1.宜春学院化学与生物工程学院,江西 宜春 336000; 2.鹤壁职业技术学院,河南 鹤壁 458030


To Investigation of the mechanism of Xuebijing injection in COVID-19 treatment based on network pharmacology and molecular docking
Author:
Affiliation:

1.School of Chemical and Biological Engineering,Yichun University,Yichun 336000,China. 2.Hebi Polytechnic,Hebi 458030

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    摘要:

    目的 基于网络药理学和分子对接研究血必净注射液治疗新型冠状病毒肺炎的作用机制。 方法 基于文献挖掘确定血必净注射液主要成分,依托 TCMSP 数据库和 SwissTarget Prediction 平台预测主要成分靶点;运用 Genecards 疾病数据库筛选 COVID-19 相关靶基因;运用 BioGPS 数据库分析靶点的器官定位;利用 String 数据库构建主要成分靶点互作网络并筛选关键靶点;利用 Omicshare 平台对关键靶点进行 GO(Gene Ontology)功能分析, 通过 DAVID v 6. 8 数据库分析关键靶点 KEGG 通路;用分子对接软件 AutoDuck Vina 分析主要成分与SARS-CoV-2 3CL 水解酶、宿主受体 ACE2 的亲和力。 结果 22 个血必净主要成分作用于 370 个人体靶基因,与 COVID-19 的 272 个靶点取交集得到共有靶点 54 个,共有靶点主要定位于心、肺、肝、肠、气管、胰腺、肾等器官; IL6、TNF、 MAPK1、GAPDH、TP53、MAPK8、IL2 等 14 个关键靶点参与多细胞生物过程、刺激反应、代谢过程、抗氧化活性等生 物过程及功能;调控 T 细胞受体、非小细胞肺癌、甲型流感、TNF、MAPK、HIF-1、PI3K-Akt、Toll 样受体等信号通路。分子对接显示血必净主要成分与 SARS-CoV-2 3CL 水解酶及其人体受体 ACE2 有较好亲和力。 结论 血必净治疗新型冠状病毒肺炎的机理体现在两个方面,主要是通过调节人体免疫炎症反应来保护重要器官,其次还可能作用于病毒必需蛋白 3CL 水解酶及其人体受体 ACE2 而产生一定的抗病毒作用,具有多成分、多靶点、多通路、整体论治的协同优势。

    Abstract:

    Objective Based on network pharmacology and molecular docking to explore the mechanism of Xubijing injection in the treatment of COVID-19. Methods The main ingredients of Xuebijing injection were determined based on literature mining. TCMSP database and SwissTarget Prediction platform were used to predict the targets of the main components. COVID-19-related target genes were screened by the GeneCards database. The BioGPS database was used for organ location analysis of the targets, and the STRING platform was applied to construct the main component target gene interaction network and screen the critical targets. The Omicshare platform was used for Gene Ontology functional analysis of crucial target genes, and the KEGG pathways of these targets were analyzed through DAVID v 6. 8 database. The affinity of the main components with SARS-CoV-2 3CL hydrolase and host receptor ACE2 was analyzed by AutoDuck Vina. Results Twenty-two main components of Xuebijing were found to act on 370 human targets, and the intersection of these with the 272 targets of COVID-19 result ed in a total of 54 targets. The common targets are mainly located in the heart, lung, liver, intestine, trachea, pancreas, and kidney. Fourteen critical targets, including IL6, TNF, MAPK1, GAPDH, TP53, MAPK8, and IL2, were found to participate in multicellular biological processes, stimulation reactions, metabolic processes, antioxidant activities, and other biological processes and functions, and regulate T cell receptor, non-small cell lung cancer, influenza A, TNF, MAPK, HIF-1, PI3K-AKT, Toll-like receptor, and other signaling pathways. Molecular docking showed that the main components of Xuebijing had good affinity with SARS-CoV-2 3CL hydrolase and its human receptor ACE2. Conclusions The mechanism of Xuebijing in treating the pneumonia of SARS-CoV-2 is concentrated in two aspects. first, mainly through the regulation of the human immune inflammatory response to protect important organs, and second, it may also act on the essential protein of the virus, 3CL, and its human receptor ACE2 to produce a certain antiviral effect. It has treatment advantages of multiple components, multiple targets, and multiple pathways, based on its overall synergy.

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郑 雅,刘志强,朱晓芹,王博龙.基于网络药理学和分子对接探讨血必净注射液治疗新型冠状病毒肺炎(COVID-19)的作用机制[J].中国比较医学杂志,2020,30(7):57~64.

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  • 收稿日期:2020-06-09
  • 在线发布日期: 2020-08-25
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