摘要
目的基于网络药理学和分子对接技术探讨金丹附延颗粒的主要成分和其治疗慢性盆腔炎的作用靶点与途径。方法使用TCMSP、PubChem和Swiss Target Prediction等数据库找到有效成分和作用靶点后,借助Cytoscape 3.10.1软件绘制“药物-成分-靶点”和关键靶点的PPI网络图,再找出Degree值靠前的重要成分和关键靶点进行分子对接。结果本研究得到了63个有效成分,慢性盆腔炎和化合物的交集靶点58个。选取Degree值大于平均值的靶点作为核心靶点,得到20个核心靶点。利用Cytocsape 3.10.1绘制成分-靶点PPI网络图,找出Degree值为前20的有效成分和核心靶点。筛选出排名前三的成分Mairin、Hyndarin、Dihydrochelerythrine和排名前四核心靶点TNF、IL6、AKT1、IL1B,并进行分子对接,得到的分子结合能均在-4以下,说明靶点与药物分子间有良好的结合活性。结论金丹附延颗粒对治疗慢性盆腔炎有很好的治疗效果,作用途径与炎症反应有关。
Objective Based on network pharmacology and molecular docking technique,to explore the main components of jindan fuyan granules and its therapeutic targets and pathways in the treatment of chronic pelvic inflammatory disease.Methods Using the databases TCMSP,PubChem and Swiss Target Prediction to find the active components and targets,the PPI network map of“Drug-component-Target”and key targets was drawn with the help of Cytoscape 3.10.1 software,then find out the important components and key targets of the higher Degree value for molecular docking.Results Obtained 63 active ingredients and 58 cross-targets of chronic pelvic inflammatory disease and compounds.Select Degree value greater than the average value of the target as the core target,get 20 core targets.Using Cytocsape 3.10.1 to draw component-target PPI network graph to find out the effective component and core target whose Degree value is the first 20.The top three components Mairin,Hyndarin,Dihydrochelerythrine and the top four core targets TNF,IL6,AKT1 and IL1B were selected for molecular docking,and their binding energies were all below-4,indicating that the target and drug molecules have good binding activity.Conclusion Jindan fuyan granules has a good therapeutic effect on chronic pelvic inflammatory disease,and the pathway of action is related to inflammatory reaction.
作者
朱良辉
吴倩颖
刘德鸿
陈伟康
缪贵忠
ZHU Lianghui;WU Qianying;LIU Dehong;CHEN Weikang;MIAO Guizhong(Jiangxi Institute for Drug Control,NMPA Key Laboratory of Quality Evaluation of Traditional Chinese Patent Medicine,Jiangxi Province Engineering Research Center of Drug and Medical Device Quality,Nanchang Jiangxi 330029,China;Jiangxi Huatai Pharmaceutical Co.,LTD,Yifeng Jiangxi 336300,China;Jiangxi University of Traditional Chinese Medicine,Nanchang Jiangxi 330004,China.)
出处
《药品评价》
CAS
2024年第7期803-810,共8页
Drug Evaluation
基金
江西省药品监督管理局科研项目(2023JS11)。
关键词
金丹附延颗粒
慢性盆腔炎
网络药理
分子对接
Jindan fuyan granules
Chronic pelvic inflammatory disease
Network pharmacology
Molecular docking
