摘要
基于网络药理学、分子对接和实验验证分析石菖蒲治疗阿尔茨海默病(Alzheimer̓s disease,AD)的作用机制。利用TCMSP数据库及查阅文献收集石菖蒲活性成分后通过Swisstargetprediction数据库预测活性成分作用靶点;使用STRING数据库进行蛋白互作分析;通过DAVID数据库对关键靶点进行GO和KEGG信号通路富集分析;最后,采用AutoDock软件对活性成分与重要靶点进行分子对接验证,并通过酶抑制实验验证石菖蒲对AChE活性的影响。结果表明:石菖蒲中有7个潜在活性成分,对应靶点254个,AD靶点1981个,药物疾病共同靶点120个;GO富集分析得到306个条目,KEGG通路富集分析获得79条信号通路,主要包括癌症信号通路、雌激素信号通路及VEGF信号通路等;分子对接结果显示,AChE和AKT1靶点与多数石菖蒲活性成分能够稳定自发结合;酶抑制实验证明石菖蒲可抑制AChE活性。本研究从网络药理学、分子对接和酶抑制实验等方面预测并验证了石菖蒲治疗AD的作用机制,为石菖蒲的临床应用及进一步开发提供参考和依据。
We analyzed the mechanism of action of Acorus tatarinowii Schott(ATS)in the treatment of Alzheimer̓s disease(AD)based on network pharmacology,molecular docking,and experimental verification.After the active components of ATS were collected by TCMSP database and literature review,the targets of active components of ATS were predicted by Swiss target predic-tion database.Protein-protein interaction analysis was carried out using STRING database.GO and KEGG signal pathway enrich-ment analysis was carried out by DAVID database for key targets;Finally,AutoDock was used to verify the molecular docking be-tween active ingredients and important targets,and the effect of ATS on AChE activity was verified by enzyme inhibition experi-ments.7 active ingredients were screened,corresponding to 254 targets,1981 AD targets,120 drug disease common targets.GO enrichment analysis obtain 306 entries,KEGG pathway enrichment analysis obtained 79 signal pathways,it mainly included cancer,Estrogen and VEGF signaling pathway;Molecular docking results showed that AChE and AKT1 target could spontaneously bind to most active components of ATS stably.Enzyme inhibition experiment showed that ATS can inhibit AChE activity.In this study,the mechanism of action of ATS in the treatment of AD was predicted and verified from the aspects of network pharmacology,molecular docking and enzyme inhibition experiments,so as to provide reference and basis for clinical application and further development of ATS.
作者
陈亮
方成维
蒙吉
麻秀萍
朱丹
李嘉欣
CHEN Liang;FANG Chengwei;MENG Ji;MA Xiuping;ZHU Dan;LI Jiaxin(College of Pharmacy,Guizhou University of Traditional Chinese Medicine,Guiyang 550025,Guizhou,China)
出处
《山东大学学报（理学版）》
CAS
CSCD
北大核心
2024年第11期64-73,92,共11页
Journal of Shandong University(Natural Science)
基金
国家自然科学基金资助项目(82160803)。
关键词
石菖蒲
阿尔茨海默病
网络药理学
分子对接
作用机制
Acotus tatarinowii Schott
Alzheimer̓s disease
network pharmacology
molecular docking
mechanism of action
