天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (5): 868-877.doi: 10.16333/j.1001-6880.2021.5.019

所属专题: No.1

• 数据研究 • 上一篇    下一篇

新疆祖卡木颗粒活性成分防治新型冠状病毒肺炎的整合药理学和网络药理学研究

吉米丽汗·司马依1,买买提明·努尔买买提2,季志红3,艾尼瓦尔·吾买尔1,紫若·塔里哈提1,卡依赛尔·阿布都肉苏力1,周文婷1*


  

  1. 1新疆医科大学药学院;2新疆医科大学维吾尔医学院;3新奇康药业股份有限公司,乌鲁木齐 830011
  • 出版日期:2021-05-28 发布日期:2021-06-01
  • 基金资助:
    新疆维吾尔自治区自然科学基金(2019D01C217);国家自然科学基金(81660696);新疆医科大学博士后科研启动基金170401);新疆自治区“十三五”重点学科建设基金(2016)

Study on the active components of Xinjiang Zukamu granules in the prevention and treatment of COVID-19 based on integrative pharmacology and network pharmacology

JIMILIHAN Si-ma-yi1,MAIMAITIMING Nu-er-mai-mai-ti2,JI Zhi-hong3 AINIWAER Wu-mai-er1,ZIRUO-Talihati1,KAYISAIER A-bu-du-rou-su-li1,ZHOU Wen-ting1*#br#   

  1. 1Department of Pharmacology,Xinjiang Medical University; 2Institute of Traditional Uyghur Medicine,Xinjiang Medical University;
    3New Cicon Pharmaceutical Co.,Ltd.,Urumqi 830011,China 

  • Online:2021-05-28 Published:2021-06-01

摘要:

基于中医药整合药理学、网络药理学及分子对接技术探寻祖卡木颗粒的活性成分防治新型冠状病毒肺炎(COVID-19),探讨其治疗COVID-19的可能的机制。祖卡木颗粒的10味中药借助于开放的4大数据库进行检索,并通过ADMET水平筛选得到48个候选成分。将候选成分通过预处理,作为做分子对接的配体。2019-nCoV-Mpro和ACE2作为做分子对接的受体,用AutoDock软件进行分子对接。能与2019-nCoV-Mpro和ACE2受体之间具有较好结合活性的成分有16个,其中木犀草素、毛纲草酚、大黄酸、芒丙花素、山奈甲黄素、半甘草异黄酮B、异鼠李素、洋芫荽黄素、山奈酚和槲皮素等10个活性成分满足score≥0.8的要求,并获取PIK3CG、AKT1和CDK6等91个核心靶标。核心靶标涉及226个GO和53条信号通路。祖卡木颗粒通过多成分,“神经-内分泌-免疫”多层面,多通路发挥对COVID-19的作用,为中医药-民族药进一步的药效物质基础和作用机理研究以及临床应用提供了理论依据。

关键词: 新疆祖卡木颗粒, 新型冠状病毒肺炎, 分子对接, 整合药理学, 网络药理学, 活性成分

Abstract:

To explore the mechanism of anti-coronavirus disease 2019(COVID-19) of Xinjiang Zukamu granule based on integrated pharmacology,network pharmacology and molecular docking.Ten traditional Chinese medicines of Zukamu granules were searched by four open databases,and 48 candidate components were screened by ADMET level.The candidate components were pretreated as ligands for molecular docking.2019-nCoV-Mpro and ACE2 were used as receptors for molecular docking,and Autodock software was used for molecular docking.There are 16 compounds with good binding activity to 2019-nCoV-Mpro and ACE2 receptors.Among them,luteolin,eriodictyol,rhein,formononetin,kaempferide,semiicoisoflavone B,isorhamnetin,diosmetin,kaempferol and quercetin met the requirement of score≥0.8,and 91 core targets such as PIK3CG,AKT1 and CDK6 were obtained.The core target involves 226 GO and 53 signaling pathways.Zukamu granules play an important role in COVID-19 through multi-component,multi-level and multi-channel "neuro-endocrine-immune",which provides a theoretical basis for the further study of pharmacodynamic material basis,mechanism and clinical application of traditional Chinese medicine and ethnic medicine.

Key words: Xinjiang Zukamu granule, COVID-19, molecular docking, TCMIP V2.0, network pharmacology, active components

中图分类号:  R966