首页|基于网络药理学和分子对接法探讨不换金正气散治疗新型冠状病毒感染的活性成分

基于网络药理学和分子对接法探讨不换金正气散治疗新型冠状病毒感染的活性成分

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目的 基于网络药理学和分子对接法探讨不换金正气散治疗新型冠状病毒(2019-nCoV)感染的活性成分。方法 通过中药系统药理学分析平台(TCMSP)获得不换金正气散中药物相关的成分和作用靶点，通过UniProt数据库查询靶点对应的基因;运用Cytoscape(3。6。0)构建"药物-化学成分-靶点"网络;DAVID进行基因本体论功能富集分析(GO)和京都基因与基因组百科全书富集分析(KEGG)。使用Autodock Vina(1。1。2)软件对不换金正气散核心化学成分与 2019-nCoV 3CL水解酶进行分子对接验证。结果 共获得有 116 个活性化学成分，对应 150 个靶点，主要涉及槲皮素、山奈酚、葛花苷元等化学成分。DAVID分析主要涉及多个生物学过程，KEGG通路涉及肿瘤坏死因子(TNF)信号通路、甲型流感、磷脂酰肌醇 3 激酶-蛋白激酶B(PI3K-Akt)信号通路、低氧诱导因子-1(HIF-1)信号通路等。分子对接结果显示槲皮素、山奈酚、葛花苷元等主要化合物与 2019-nCoV 3CL水解酶的结合能均与参照药物相近。结论 初步预测了不换金正气散干预新型冠状病毒感染(COVID-19)的化学成分可与 2019-nCoV 3CL水解酶结合，作用雌激素受体 1(ESR1)、过氧化物酶体增殖物激活的受体γ(PPARG)、前列腺素G/H合酶 1(PTGS1)等靶点，多通路协同干预，对COVID-19 具有潜在治疗作用。
Exploration on active compounds of Buhuanjinzhengqi Powder in the treatment of COVID-19 based on network pharmacology and molecular docking
Objective To explore the active compounds of Buhuanjinzhengqi Powder in the treatment of COVID-19 based on network pharma-cology and molecular docking.Methods The chemical compositions and action targets of Buhuanjinzhengqi Powder were obtained by TCMSP.The UniProt database was used to query genes corresponding to targets,and Cytoscape 3.6.0 was used to construct the herb-compound-target network map.GO and KEGG analysis were carried out by using DAVID database.Molecular docking of the core chemical constituents of Buhuanjinzhengqi Powder with 2019-nCoV 3CL hydrolase was verified using Autodock Vina(1.1.2)software.Results A total of 116 active chemical components were obtained,corresponding to 150 targets,which mainly involved chemical components such as quercetin,kaempferol and irisolidone.DAVID analysis mainly involved multiple biological processes.The KEGG pathway involved the TNF signaling pathway,influenza A,PI3K-Akt signaling pathway,and HIF-1 signaling pathway.Molecular docking results showed that the binding energies of major compounds such as quercetin,kaempferol,irisolidone and 2019-nCoV 3CL hydrolase were similar to those of the reference drug.Conclusion It is preliminarily predicted that the chemical components of which Buhuanjinzhengqi Powder intervene COVID-19 can bind with 2019-nCoV 3CL hydrolase,through the action on targets such as ESR1,PPARG,PTGS1 and multi-pathway synergistic intervention,have potential therapeutic effects on COVID-19.

Buhuanjinzhengqi PowderNetwork pharmacologyCOVID-19Molecular docking2019-nCoV 3CL hydrolase

林远茂、陈梓焜、曾建荣、吴凌华

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广东潮州卫生健康职业学院,广东潮州 521000

泰州市第四人民医院,江苏泰州 225300

不换金正气散 网络药理学 新型冠状病毒感染 分子对接 2019-nCoV 3CL水解酶

广东省职业技术教育学会理事会科研规划课题(第四届)(2023-2024)广东省高职院校医药卫生类专业教指委教育教学改革项目(2022)广东省潮州市卫生健康局科研项目(2023)

202212G0062022LX1092023076

2024

中国处方药
南方医药经济研究所

中国处方药

影响因子：0.649
ISSN：1671-945X
年,卷(期)：2024.22(5)
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