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整合网络药理学和分子对接技术探讨“三药三方”核心药组防治COVID-19的分子机制研究 被引量:4

Mechanism of Core Combination in“Three Medicines and Three Prescriptions”for COVID-19 Treatment by Integrated Network Pharmacology and Molecular Docking
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摘要 目的:基于网络药理学方法探讨“三药三方”核心药组用于治疗新型冠状病毒肺炎(Coronavirus Disease 2019,COVID-19)的中药特性及其作用机制。方法:借助《中华人民共和国药典》对治疗新型冠状病毒肺炎的“三药三方”核心药组进行中药四气五味归经毒性的分析。基于TCMATCOV平台进行药效分析,挖掘用药规律。利用生物信息学分析工具BATMAN-TCM数据库预测核心药组作用靶点。利用GeneCards、PubChem、DisGeNET和UniProt数据库和文献挖掘方法,获取COVID-19靶点。在此基础上,利用网络构建软件Cytoscape进行化学成分-中药-四气五味归经毒性网络的构建,并通过韦恩图和蛋白质-蛋白质相互作用(PPI)网络构建,筛选核心药组的候选靶标。然后,通过DAVID平台、Metascape和FunRich数据库对靶点进行富集分析。最后,应用CB-Dock分子对接软件对候选成分与关键靶点进行分子对接计算和验证。结果:“三药三方”共包含中药48味,药物四气多属温、平、寒,五味多属辛、甘、平,主要归属肺、胃、脾经,最后得到“三药三方”的核心药组为麻黄、广藿香、苦杏仁、甘草和石膏。核心药组共预测得到100个化学成分和449个靶点。通过韦恩图和PPI网络分析筛选得到77个候选靶标作用于COVID-19。富集分析得到361个GO生物学过程条目和120条KEGG通路。通过对信号通路的归类,发现核心药组参与人体的感染性疾病系统、免疫系统、神经系统、内分泌系统等多条信号通路起到治疗COVID-19的作用。结论:本研究基于网络药理学方法和技术,探讨了“三药三方”治疗新冠肺炎的药性归经、潜在活性成分、作用靶标及其生物学过程和通路,为三药三方的临床应用提供重要信息依据,并为新药的进一步研究提供重要信息。 Objective:To explore the characteristics and molecular mechanism of core combination in“three medicines and three prescriptions”against Coronavirus Disease 2019(COVID-19)based on network pharmacology.Methods:The core combination in“three medicines and three prescriptions”was analyzed for Chinese medicine properties(qi,flavor,and meridian tropism)and toxicity with the aid of the Chinese Pharmacopoeia(2015).The drug efficacies were analyzed and the medication regularity was summarized based on the TCMATCOV platform.The targets of the core combination were predicted by the BATMAN-TCM and COVID-19 targets were obtained from data mining and databases,such as GeneCards,PubChem,DisGeNET,and UniProt.Cytoscape was used to construct a chemical component-core combination-Chinese medicine property and toxicity network.Subsequently,the Venn diagram and protein-protein interaction(PPI)network were employed to screen the candidate targets of the core combination.Then the targets were enriched and analyzed by DAVID,Metascape,and FunRich.Finally,CB-Dock was used for molecular docking calculation and verification of candidate components and key targets.Results:The“three medicines and three prescriptions”contain 48 Chinese medicinal drugs,and most of them are warm,plain,and cold in nature,pungent,sweet,and plain in flavor,and act on lung,stomach,and spleen meridians.Based on the frequency statistics,the core combination in“three medicines and three prescriptions”contains Ephedrae Herba,Pogostemonis Herba,Armeniacae Semen Amarum,Glycyrrhizae Radix et Rhizoma,and Gypsum Fibrosum.As revealed by results,100 chemical components and 449 potential targets of the core combination were obtained,and 77 candidate targets were screened out to act on COVID-19 according to the Venn diagram and PPI network.The enrichment analysis yielded 361 entries of GO biological processes and 120 KEGG pathways.In light of the classification of signaling pathways,the core combination may participate in multiple signaling pathways in the infectious disease system,immune system,nervous system,and endocrine system of the human body to treat COVID-19.Conclusion:The present study explored the Chinese medicine properties(qi,flavor,and meridian tropism),potential active components,and targets,as well as biological processes and pathways of“three medicines and three prescriptions”for the prevention and treatment of COVID-19 based on the network pharmacology,which is expected to provide references for clinical application of“three medicines and three prescriptions”and further development of new drugs.
作者 郭鹏飞 张永斌 许律捷 张宝月 赵君 刘艾林 杜冠华 GUO Pengfei;ZHANG Yongbin;XU Lyujie;ZHANG Baoyue;ZHAO Jun;LIU Ailin;DU Guanhua(Institute of Materia Medica,Chinese Academy of Medical Sciences & Peking Union Medical College,Beijing 100050,China;Guangzhou University of Chinese Medicine,Guangzhou 510405,China)
出处 《世界中医药》 CAS 2022年第2期158-166,171,共10页 World Chinese Medicine
基金 “十三五”重大新药创制专项(2018ZX09711001-003-002,2018ZX09711001-012) 国家自然科学基金项目(81673480) 协和创新工程项目(2016-I2M-3-007)。
关键词 新型冠状病毒肺炎 “三药三方” 核心药组 网络药理学 分子对接 COVID-19 “Three medicines and three prescriptions” Core combination Network pharmacology Molecular docking
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