六神丸干预新型冠状肺炎的靶点挖掘及分子对接研究

朱钰; 崔欣语; 周婧; 马宏跃; 陈吴越; 周昊言; 朱博文; 龚媛; 王恒斌; 狄留庆; 段金廒

六神丸干预新型冠状肺炎的靶点挖掘及分子对接研究

1.
江苏省中药药效与安全性重点实验室，江苏省方剂高技术研究重点实验室/江苏省中药资源产业化过程协同创新中心，南京中医药大学药学院，江苏南京 210023
2.
雷允上药业集团有限公司，江苏苏州 215009

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出版历程
- 刊出日期: 2020-09-10

Target Mining and Molecular Docking Study of Liushen Pill's Intervention on COVID-19

1.
Jiangsu Key Laboratory for Pharmacology and Safety Evaluation of Chinese Materia Medica, Jiangsu Key Laboratory for High Technology Research of Traditional Chinese Medicine Formulae, Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, China
2.
Lei Yunshang Pharmaceutical Group Co., Ltd., Suzhou, 215009, China

摘要

摘要: 目的运用网络药理学数据挖掘方法，探讨六神丸干预新型冠状病毒肺炎（COVID-19）药效的潜在分子机制。方法利用BATMAN、Drugbank和GeneCards等数据库及相关文献筛选六神丸活性成分和潜在活性靶点以及疾病相关作用靶点。通过STRING、Metascape构建靶点的蛋白互作网络和功能注释。采用SYBYL-X2.1.1进行分子对接分析。结果共筛选出47个有效成分和877个对应靶点，在进一步与435个疾病靶点交集后得出73个COVID-19相关基因（如EGFR、IL6、MAPK1、MAPK3、TNF等）。GO和KEGG通路分析表明这些基因功能与癌症相关通路、百日咳通路、细胞因子活性、MAPK路径以及疱疹病毒感染路径相关。从与ACE2和3CL水解酶的分子对接分析中得出六神丸多组分能直接作用于病毒入侵和复制。结论六神丸干预COVID-19与其抗病毒、抑制炎症反应、抑制体液渗出、改善血液循环等路径密切相关。
- 六神丸 /
- 新型冠状病毒肺炎 /
- 数据挖掘 /
- 分子对接技术
Abstract: OBJECTIVE In this study， a network pharmacological data mining method was used to investigate the potential molecular mechanism of the Liushen pill in treating COVID-19. METHODS Active components， potential active targets of the Liushen pill， and COVID-19-related targets were screened by using BATMAN， Drugbank， GeneCards， and related literature databases. The protein-protein interaction network was constructed by STRING. KEGG pathway and GO function analysis were constructed by Metascape. SYBYL-X2.1.1 was used for molecular docking analysis. RESULTS 47 active components and 877 related targets were screened. 73 genes were mainly related to COVID-19 obtained by intersection analysis with 435 disease targets， including EGFR， IL-6， MAPK1， MAPK3， TNF. These genes were mainly related to pathways in cancer， pertussis， cytokine activity， MAPK pathway， and herpes simplex infection. Multi-components were found to directly influence virus invasion and replication in molecule docking tests with ACE2 and 3CL hydrolase. CONCLUSION Liushen Pill's effection on COVID-19 is closely related to its direct antivirus， inhibition of inflammation， and exudation of body fluid， improvement of blood circulation.
- Liushen pill /
- COVID-19 /
- data mining /
- molecular docking technology

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