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Network pharmacology studies on the effect of Chai-Ling decoction in coronavirus disease 2019

机译：网络药理研究柴凌汤对冠状病毒病的作用2019

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摘要

Background:Chai-Ling decoction(CLD),derived from a modification of Xiao-Chai-Hu(XCH)decoction and Wu-Ling-San(WLS)decoction,has been used to treat the early-stage of coronavirus disease 2019(COVID-19).However,the mechanisms of CLD in COVID-19 remain unknown.In this study,the potential mechanisms of CLD in COVID-19 were preliminarily investigated based on network pharmacology and molecular docking method.Methods:Initially,the active components and targets of CLD were screened based on Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and PharmMapper database.The targets of COVID-19 were obtained from GeneCards database.The protein-protein interaction network was established using STRING database to analyze the key targets.Gene Oncology(GO)analysis and Kyoto Encyclopedia of Genes and Genomes analysis were also conducted to evaluate the pathways related to the targets of CLD on COVID-19.Moreover,the compound-target-pathway network was established using Cytoscape 3.2.7.Subsequently,the molecular docking method was performed to select the active compounds with high binding affinity on severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)and angiotensin-converting enzyme 2(ACE2),which is the key target of SARS-CoV-2 in entering target cells.The possible binding sites were also visualized by a three-dimensional graph.Results:Network pharmacology analysis showed that there were 106 active components and 160 targets of CLD.Additionally,251 targets related to COVID-19 were identified,and 24 candidates of CLD on COVID-19 were selected.A total of 283 GO terms of CLD on COVID-19 were identified,and 181 pathways were screened based on GO and Kyoto Encyclopedia of Genes and Genomes analyses.CLD might alleviate the inflammatory response and improve lung injury to treat COVID-19 through interleukin 17 signaling,T helper cell 17 differentiation,tumor necrosis factor signaling,and hypoxia inducible factor-1 signaling.Besides,molecular docking indicated that beta-sitosterol,kaempferol,and stigmasterol were the top three candidates in CLD with the highest affinity to SARS-CoV-2 and ACE2.Conclusion:Our study identifies the potential mechanisms of CLD on COVID-19 and beta-sitosterol,kaempferol,and stigmasterol may be the key compounds that exert antiviral effects against SARS-CoV-2.

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  • 来源
    《传统医学研究（英文版）》 |2020年第3期|145-159|共15页
  • 作者

    Lu Yang; Xiang-Guo Liu; Hong-Wu Wang; Huan-Tian Cui; Yu-Ting Li; Jing Miao; Li Wang; Hui Fu; Qin Li; Wei-Bo Wen; Zhai-Yi Zhang; Rui-Wen Song;

  • 作者单位

    Graduate School Tianjin University of Traditional Chinese Medicine Tianjin 301617 China;

    Shandong Provincial Key Laboratory of Animal Cell and Developmental Biology School of Life Sciences Shandong University Qingdao 250100 China.;

    College of Traditional Chinese Medicine Tianjin University of Traditional Chinese Medicine Tianjin 301617 China;

    Department of Integrated Traditional and Western Medicine Tianjin Second People's Hospital Tianjin 300192 China;

    Department of Pharmacy Tianjin Second People's Hospital Tianjin 300192 China;

    College of Integrated Chinese and Western Medicine Tianjin University of Traditional Chinese Medicine Tianjin 301617 China;

    Department of Endocrinology in Yunnan Provincial Hospital of Traditional Chinese Medicine Kunming 650021 China;

    School of Management Tianjin University of Traditional Chinese Medicine Tianjin 301617 China;

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