摘要
目的采用网络药理学和分子对接技术探索参芪五味子抗焦虑(AD)的作用机制。方法通过TCMSP数据库筛选参芪五味子主要的活性成分,通过TCMSP数据库和SymMap数据库获取其活性成分对应的靶点,利用Cytoscape将药物-有效成分-靶点关系网络进行可视化展示。利用TTD、OMIM、NCBI、Drugbank、GeneCards数据库直接获取焦虑的潜在靶点。基于String数据库构建潜在靶点的相互作用图,利用Cytoscape工具得到关键的靶蛋白。基因本体(GO)富集分析和东京基因组百科全书(KEGG)信号通路分析获取参芪五味子抗焦虑的关键靶点及信号通路。利用AutodockTools软件对关键有效成分和关键靶点蛋白进行分子对接并计算得出其结合能,通过PyMol软件将分子对接结果进行可视化处理。结果参芪五味子中63个有效成分可通过69个靶点作用于焦虑症。其中以槲皮素、木犀草素、豆甾醇为主要的药物活性成分,丝氨酸苏氨酸蛋白激酶1(AKT1)蛋白和白介素-6(IL-6)蛋白为关键靶蛋白。分子对接技术验证了这些关键活性成分和关键靶蛋白之间具有良好的结合能力。参芪五味子主要通过调节Toll样受体信号通路、肿瘤坏死因子(TNF)信号通路、癌症通路等发挥治疗焦虑症的作用。结论参芪五味子可能是通过调节AKT1、IL-6等相关靶点,调控炎性反应、细胞凋亡等过程,发挥抗焦虑的作用。
Objective To explore the mechanism of anti anxiety(AD)effect of Shenqi Schisandra chinensis using network pharmacology and molecular docking technology.Methods The main active ingredients of S-Q-W-W-Z(Shenqi Schisandra chinensis)were screened through the TCMSP database.The corresponding targets of the active ingredients were obtained through the TCMSP database and SymMap database.The drug active ingredient target relationship network was visualized using Cytoscape.Utilize TTD,OMIM,NCBI,Drugbank,and GeneCards databases to directly identify potential targets for anxiety.We constructed interaction diagrams of potential targets based on the String database,and used Cytoscape tool to obtain key target proteins.Gene ontology(GO)enrichment analysis and Tokyo Encyclopedia of Genomes(KEGG)signaling pathway analysis were used to identify key targets and signaling pathways for anti anxiety effects of Schisandra chinensis.AutodockTools software was used to perform molecular docking on key active ingredients and key target proteins,and their binding energies were calculated.The molecular docking results were visualized using PyMol software.Results The 63 effective ingredients in Shen-Qi-Wu-Wei-Zi(Shenqi Schisandra chinensis)can act on anxiety disorder through 69 targets.Among them,quercetin,luteolin,and stigmasterol are the main active ingredients,and serine threonine protein kinase 1(AKT1)protein and interleukin-6(IL-6)protein are key target proteins.Molecular docking technology has verified the good binding ability between these key active ingredients and key target proteins.Shenqi Schisandra mainly exerted therapeutic effects on anxiety disorders by regulating Toll like receptor signaling pathways,tumor necrosis factor(TNF)signaling pathways,cancer pathways,and other pathways.Conclusions The Shenqi Schisandra may exert anti anxiety effects by regulating related targets such as AKT1 and IL-6,regulating inflammatory reactions,cell apoptosis,and other processes.
作者
张策
华茜
程硕
邓晨耕
蔡青原
刘小鸽
谭琰
Zhang Ce;Hua Qian;Cheng Shuo;Deng Chengeng;Cai Qingyuan;Liu Xiaoge;Tan Yan(School of Chinese medicine,Beijing University of Chinese Medicine,Beijing 102488,China;School of Life Sciences,Beijing University of Chinese Medicine,Beijing 102488,China;School of Acupuncture-Moxibustion,Beijing University of Chinese Medicine,Beijing 102488,China)
出处
《中国医师杂志》
CAS
2024年第4期523-528,共6页
Journal of Chinese Physician
基金
国家自然科学基金(82374175,81904049)。
关键词
焦虑症
参芪五味子
网络药理学
分子对接
Anxiety disorders
Shen Qi Wu Wei Zi
Network pharmacology
Molecular docking
