基于网络药理学和分子对接探讨宣肺润燥解毒方治疗新冠肺炎的作用机制  

Exploration on the mechanism of Xuanfei Runzao Jiedu Recipe in the treatment of COVID-19 based on network pharmacology and molecular docking

作　　者：姜雨微 郭百静 党文军[3] JIANG Yuwei;GUO Baijing;DANG Wenjun(Rehabilitation College of Jiamusi University,Jiamusi 154007,Heilongjiang,China;Postdoctoral Research Station of Prevention and Treatment Center for Cerebral Palsy in Children of Heilongjiang Province,Jiamusi 154007,Heilongjiang,China;Jiamusi College of Heilongjiang University of Chinese Medicine,Jiamusi 154007,Heilongjiang,China)

机构地区：[1]佳木斯大学康复医学院,黑龙江佳木斯154007 [2]黑龙江省小儿脑性瘫痪防治疗育中心博士后科研工作站,黑龙江佳木斯154007 [3]黑龙江中医药大学佳木斯学院,黑龙江佳木斯154007

出　　处：《右江医学》2023年第7期582-590,共9页Chinese Youjiang Medical Journal

基　　金：国家级大学生创新训练项目(202010222048);黑龙江省青年科技人才托举工程项目(2022QNTJ016)。

摘　　要：目的运用网络药理学和分子对接技术,探究宣肺润燥解毒方治疗新冠肺炎的分子机制。方法利用中药系统药理学数据库与分析平台(TCMSP)、TCMID数据库筛选宣肺润燥解毒方活性成分,利用有关数据库筛选新冠肺炎相关靶点。以Cytoscape软件构建“药物-化合物-靶点”网络,并用分子对接验证有效成分与靶点亲和力。结果筛选出宣肺润燥解毒方有效成分3019个,潜在靶点525个。分子对接结果显示活性成分槲皮素、木犀草素、汉黄芩素与关键靶点ATK1、TNF、TP53具有良好亲和力。结论本研究初步明确宣肺润燥解毒方通过多成分-多靶点-多通路治疗新冠肺炎的作用机制,为深入研究宣肺润燥解毒方治疗新冠肺炎的作用机制提供了前期参考。Objective To explore the molecular mechanism of Xuanfei Runzao Jiedu Recipe in the treatment of COVID-19 by network pharmacology and molecular docking technology.Methods The active ingredients of Xuanfei Runzao Jiedu Recipe were screened by Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),and COVID-19 related targets were screened by relevant databases.Cytoscape software was used to construct a"drug-compact-target"network,and molecular docking was used to verify the affinity between active ingredients and targets.Results 3019 active components and 525 potential targets of Xuanfei Runzao Jiedu Recipe were screened.Molecular docking results showed that active ingredients quercetin,luteolin and wogonin had good affinity with key targets(ATK1,TNF and TP53).Conclusion This study preliminarily clarifies the mechanism of action of Xuanfei Runzao Jiedu Recipe in the treatment of COVID-19 through the characteristics of multi component-multi target-multi pathway,so as to provide a preliminary reference for the in-depth study of Xuanfei Runzao Jiedu Recipe and the mechanism of action of COVID-19.

关 键 词：宣肺润燥解毒方 新冠肺炎 网络药理学 分子对接 

分 类 号：R211[医药卫生—中医学]