基于网络药理学方法和分子对接探讨人参败毒散干预COVID-19的潜在机制  

Exploration of potential mechanisms of Renshenbaidu San intervention in COVID-19 based on network pharmacology and molecular docking

作　　者：于凤至 顾瞻 苗骞丹 孙继佳[4] 范瑞 屠洪斌[1] 董志毅[1] 张素芳[1] 鞠立霞[1] 苏晋梅[1] 张勤[1] 李秋红[1] 梁硕[1] 赵琳静[3] 陈晓蓉 张炜[6] 吴银根[7] 王丽新 YU Fengzhi;GU Zhan;MIAO Qiandan;SUN Jijia;FAN Rui;TU Hongbin;DONG Zhiyi;ZHANG Sufang;JU Lixia;SU Jinmei;ZHANG Qin;LI Qiuhong;LIANG Shuo;ZHAO Linjing;CHEN Xiaorong;ZHANG Wei;WU Yingen;WANG Lixin(Department of Traditional Chinese Medicine,Shanghai Pulmonary Hospital,Tongji University Shanghai 200433,China;Graduate School,Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China;Shanghai University of Engineering Science,Shanghai 201620,China;School of Pharmacy,Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China;Shanghai Public Health Clinical Center,Shanghai 201052,China;Shugunng Hospital Afiliated to Shanghai University of Traditional Chinese Medicine,Shanghai 200021,China;Longhua Hospital Afiliated to Shanghai University of Traditional Chinese Medicine,Shanghai 200032,China)

机构地区：[1]同济大学附属上海市肺科医院中西医结合科,上海200433 [2]上海中医药大学研究生院,上海201203 [3]上海工程技术大学,上海201620 [4]上海中医药大学中药学院,上海201203 [5]上海市公共卫生中心,上海201052 [6]上海中医药大学附属曙光医院,上海200021 [7]上海中医药大学附属龙华医院,上海200032

出　　处：《上海中医药杂志》2020年第11期1-9,共9页Shanghai Journal of Traditional Chinese Medicine

基　　金：同济大学“中央高校基本科研业务费专项资金”项目(22120200017);上海市卫计委中医药事业发展三年行动计划项目[ZY(2018-2020)-ZYBZ-14]。

摘　　要：目的采用网络药理学方法筛选人参败毒散的有效成分及靶点,探讨其与新型冠状病毒肺炎(COVID-19)的内在联系,为阐释人参败毒散干预COVID-19的有效性提供理论依据。方法利用中药系统药理学数据库(TCMSP)查找并筛选人参败毒散的有效成分及其对应靶点,并采用Cytoscape3.7.2对其进行网络构建与分析,在DAVID和STRING数据库中进行富集分析和PPI网络构建。将Degree值前3位的有效成分与血管紧张素转化酶2(ACE2)进行分子对接。结果通过检索与分析,共获得有效成分191个,对应靶点302个,与COVID-19有交集的靶点共75个,GO分析条目共439个,KEGG通路共122个。分子对接结果显示,槲皮素、木犀草素、山奈酚均能与ACE2高效结合。结论人参败毒散可能通过多成分、多靶点发挥抗COVID-19的作用,对ACE2具有潜在的抑制作用。Objective To provide theoretical basis for explaining the effectiveness of Renshenbaidu San in interfering with coronavirus disease 2019(COVID-19)by screening the effective components and targets of Renshenbaidu San via network pharmacology and exploring the internal relationship between Renshenbaidu San and COVID-19. Methods TCMSP was used to find and screen the effective components and their corresponding targets of Renshenbaidu San. Cytoscape 3.7.2 was used to construct and analyze its network.DAVID and STRING databases were used to carry out enrichment analysis and PPI network construction. The effective components of the top 3 in degree value were molecular docking with angiotensin converting enzyme 2(ACE2). Results Through search and analysis,191 effective components of Renshenbaidu San were obtained,302 targets with repetitive information were eliminated,75 targets with intersection with COVID-19,439 GO analysis items,and 122 corresponding signal pathways in KEGG pathway enrichment analysis.Molecular docking results showed that quercetin,luteolin and kaempferol could all bind ACE2 effectively. Conclusion Renshenbaidu San has the advantages of multi-component and multi-target in interfering with COVID-19. The effective components and potential mechanism of Renshenbaidu San in interfering with COVID-19 are explored through network pharmacology method,which provide theoretical basis for further revealing its potential mechanism.

关 键 词：新型冠状病毒肺炎 人参败毒散 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]