首页|基于网络药理学与分子对接技术探讨蛇床子治疗阿尔茨海默病的作用机制

基于网络药理学与分子对接技术探讨蛇床子治疗阿尔茨海默病的作用机制

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目的 运用网络药理学结合分子对接技术探讨蛇床子治疗阿尔茨海默病的作用机制。方法 借助TCMSP数据库获取蛇床子的活性成分及潜在作用靶点;检索 GeneCards、OMIM、DisGeNET 数据平台得到阿尔茨海默病的潜在作用靶点，筛选两者共同靶点;应用Cytoscape 3。7。1 构建蛋白相互作用(PPI)网络图并筛选发挥治疗作用的关键靶点，再借助R语言进行基因本体(GO)功能分析、京都基因与基因组百科全书(KEGG)通路富集分析;运用AutoDock Vina软件，对核心靶点和药物主要活性成分进行分子对接，验证网络分析结果。结果 蛇床子包含主要活性成分 20 个，化学成分与疾病共同靶点 56 个，网络拓扑分析显示B淋巴细胞瘤-2(Bcl-2)、雌激素受体α(ESR1)、前列腺素内过氧化物合酶 2(PTGS2)、糖原合成酶激酶 3β(GSK3B)、半胱氨酸蛋白水解酶 3(CASP3)为关键靶点，通过调控神经活性配体-受体的相互作用、钙信号通路、p53 信号通路、多种细胞凋亡、磷脂酰肌醇-3-激酶(PI3K)/蛋白激酶B(Akt)信号通路、白细胞介素-17(IL-17)信号通路等发挥治疗作用。分子对接验证中受体与配体之间的结合能均≤-5。0 kcal/mol，结合性良好，其中O-乙酰二氢欧山芹酯、邻-异戊酰基二氢山芹醇、蛇床子素与核心靶点 GSK3B、PTGS2、Bcl-2 的对接亲合度较高。结论 蛇床子可通过多成分、多靶点和多通路的方式起到治疗阿尔茨海默病的作用，为进一步探究蛇床子治疗阿尔茨海默病的理论研究提供参考。
Mechanism of Cnidii Fructus in treating Alzheimer's disease based on network pharmacology and molecular docking
Objective To explore the mechanism of Cnidii Fructus in treatment of Alzheimer's disease by means of network pharmacology and molecular docking technique.Methods To obtain the active components and potential targets of Cnidii Fructus through TCMSP database.GeneCards,OMIM,and DisGeNET data platforms were searched to obtain the potential targets of Alzheimer's disease and screen the common targets of both.The protein interaction network map was constructed by Cytoscape3.7.1,and the key therapeutic targets were screened.Enrichment of GO and KEGG pathway was analyzed with R language.AutoDock Vina software was used to dock the core targets and the main active components of the drug to verify the results of network analysis.Results Cnidii Fructus contains 20 main active components,with 56 chemical components sharing common targets with the disease.Network topology analysis shows that Bcl-2,ESR1,PTGS2,GSK3B,and CASP3 may be the key targets for treatment.The therapeutic effect is mainly through the regulation of neuroactive ligand receptor interaction,calcium signaling pathway,p53 signaling pathway,multiple species of apoptosis,PI3K/Akt signaling pathway,IL-17 signaling pathway and so on.Molecular docking verification showed that O-acetylcolumbianetin,O-isovalerylcolum bianetin,and osthol have a high affinity in docking with core targets GSK3B,PTGS2,and Bcl-2.Conclusion Cnidii Fructus can treat Alzheimer's disease through a multi-component,multi-target,and multi-pathway approach,providing a reference for further theoretical research into the treatment of Alzheimer's disease with Cnidii Fructus.

Cnidii FructusAlzheimer's diseasenetwork pharmacologymolecular dockingO-acetylcolumbianetinO-isovalerylcolum bianetinosthol

吴东霖、张鼎、秦红玲、李姿、晏杨、胡跃强

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广西中医药大学,广西 南宁 530000

广西中医药大学第一附属医院,广西 南宁 530001

成都市青白江区人民医院,四川 成都 610500

蛇床子 阿尔茨海默病 网络药理学 分子对接 O-乙酰二氢欧山芹酯 邻-异戊酰基二氢山芹醇 蛇床子素

国家自然科学基金资助项目广西自然科学基金重点项目广西中医脑病临床研究中心项目广西高等学校高水平创新团队及卓越学者计划

822609042019GXNSFDA245006桂科AD20238028桂教人才202006

2024

10.7501/j.issn.1674-5515.2024.03.005

现代药物与临床
天津药物研究院,中国药学会

现代药物与临床

CSTPCD
影响因子：1.179
ISSN：1674-5515
年,卷(期)：2024.39(3)
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