摘要
目的:基于网络药理学方法及分子对接技术研究当归芍药散治疗慢性盆腔炎(CPID)和多囊卵巢综合征(PCOS)的“异病同治”作用机制。方法:运用中药系统药理学数据库与分析平台筛选当归芍药散有效活性成分及靶点,利用GeneCards、DrungBank、人类孟德尔遗传综合数据库获取CPID和PCOS相关蛋白,并取药物、疾病交集靶点制作韦恩图。利用Cytoscape 3.9.1软件制作当归芍药散治疗CPID和PCOS的成分-靶点网络图,通过STRING平台构建药物-疾病靶蛋白的蛋白质-蛋白质相互作用(PPI)网络,运用BioGPS在线软件检索并制作“关键靶点-器官组织”网络图,利用DAVID数据库进行基因本体(GO)功能富集分析、京都基因与基因组百科全书通路富集分析。取药物关键活性成分和疾病核心靶点,通过Autodock Vina软件进行分子对接。结果:筛选到当归芍药散药物有效活性成分74个,当归芍药散-CPID-PCOS作用靶点共70个;PPI网络分析发现,白细胞介素(IL)6、肿瘤坏死因子(TNF)、蛋白激酶B(Akt)1和前列腺素G/H合酶(PTGS)2等可能是当归芍药散治疗CPID和PCOS的关键靶点。共获得523条GO生物过程和132条相关信号通路,其中TNF、IL-17和Toll样蛋白等信号通路与CPID和PCOS的治疗密切相关。β-谷甾醇、豆甾醇和谷甾醇等活性成分与PTGS2、TNF和Akt1等核心靶点对接结果良好。结论:当归芍药散通过多成分、多靶点、多种信号通路来治疗CPID和PCOS,与其抗炎、免疫调节等作用密切相关,可为进一步对疾病进行基础研究提供新思路。
OBJECTIVE:To probe into the mechanism of Danggui Shaoyao powder in“homotherapy for heteropathy”for chronic pelvic inflammatory disease(CPID)and polycystic ovary syndrome(PCOS)based on network pharmacology method and molecular docking technology.METHODS:Database of Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform was used to screen the active ingredients and targets of Danggui Shaoyao powder,GeneCards,DrungBank and OMIM database were used to obtain CPID and PCOS related proteins,the intersection targets of drugs and diseases were taken to map Venn diagram.Cytoscape 3.9.1 software was used to map component-target network diagram of Danggui Shaoyao powder for the treatment of CPID and PCOS,STRING platform was used to construct protein-protein interaction(PPI)network of drug-disease target proteins,BioGPS online software was used to retrieve and map“key target-organ tissue”network diagram,DAVID database was used to perform gene ontology(GO)functional enrichment analysis and Kyoto Gene and Genome Encyclopedia pathway enrichment analysis.The key active ingredients of drug and the core targets of disease were then extracted to perform molecular docking by using Autodock Vina software.RESULTS:Totally 74 active ingredients of Danggui Shaoyao powder were screened out,and a total of 70 action targets of Danggui Shaoyao powder were identified;results of PPI network analysis indicated that interleukin(IL)6,tumor necrosis factor(TNF),protein kinase B(Akt)1 and prostaglandin G/H synthase(PTGS)2 may be the key targets of Danggui Shaoyao powder for the treatment of CPID and PCOS.A total of 523 GO biological processes and 132 related signaling pathways were obtained,among which the signaling pathways such as TNF,IL-17 and Toll-like protein were closely related to the treatment of CPID and PCOS.Active ingredients such asβ-sitosterol,stigmasterol and sitosterol were in good docking with the core targets such as PTGS2,TNF and Akt1.CONCLUSIONS:Danggui Shaoyao powder in the treatment of CPID and
作者
毛金花
耿楠
路遥
马子坤
张省委
韩冉
MAO Jinhua;GENG Nan;LU Yao;MA Zikun;ZHANG Shengwei;HAN Ran(The Second Clinical Medical School,BeijingUniversity of Chinese Medicine,Beijing 100029,China;Dept.ofMassage and Physiotherapy,Dongfang Hospital of BeijingUniversity of Chinese Medicine,Beijing 100078,China;Dept.ofScientific Research,Dongfang Hospital of Beijing University ofChinese Medicine,Beijing 100078,China;Dept.of ClinicalLaboratory,Dongfang Hospital of Beijing University of ChineseMedicine,Beijing 100078,China)
出处
《中国医院用药评价与分析》
2023年第3期257-263,267,共8页
Evaluation and Analysis of Drug-use in Hospitals of China
基金
国家自然科学基金青年科学基金项目(No.81904315)。
关键词
当归芍药散
慢性盆腔炎
多囊卵巢综合征
异病同治
网络药理学
分子对接
Danggui Shaoyao powder
Chronic pelvic inflammatory disease
Polycystic Ovary syndrome
Homotherapy for heteropathy
Network pharmacology
Molecular docking
