基于网络药理学和分子对接预测透骨草的质量标志物  

Prediction of quality biomarkers for Phryma leptostachya L.based on network pharmacology and molecular docking

作　　者：李慧芳 王瑾 杨春 杨瑞虹 Li Huifang;Wang Jin;Yang Chun;Yang Ruihong(School of Pharmaceutical Sciences,Shanxi Health and Medical Vocational College,Jinzhong,Shanxi 030619,China)

机构地区：[1]山西卫生健康职业学院药学院,山西晋中030619

出　　处：《中国药物与临床》2025年第4期205-211,I0001-I0003,共10页Chinese Remedies & Clinics

基　　金：山西省卫生健康委员会中医药管理局科研课题(2024ZYY2C119);山西卫生健康职业学院科研项目(2024XYZYLY006-00)。

摘　　要：目的 通过网络药理学及分子对接技术预测透骨草的质量标志物,为后续药物的开发提供科学依据。方法 利用中药系统药理数据库和分析平台(TCMSP)筛选透骨草的有效成分;采用PubChem数据库和化合物靶标预测在线平台(Swiss Target Prediction)收集透骨草的作用靶点;利用String数据库进行靶点蛋白与蛋白相互作用(PPI)网络的构建与核心靶点的筛选;利用可视化和集成发现数据库(DAVID)进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路的富集分析;运用Discovery studio软件进行有效成分与核心靶点的分子对接。结果 筛选得到透骨草有效成分6个,核心靶点17个,对以上靶点进行GO和KEGG功能分析可知涉及癌症通路、内分泌抵抗、乙型肝炎等关键通路;分子对接结果显示:6个有效成分(山柰酚、飞燕草素、天竺葵素、槲皮素、天竺葵素-3-O-葡萄糖苷、β-谷甾醇)与排名靠前的6个靶蛋白结合较好。结论 透骨草可通过多成分、多靶点、多通路发挥治疗作用,核心药效物质为山柰酚、飞燕草素、天竺葵素、天竺葵素-3-O-葡萄糖苷、槲皮素、β-谷甾醇,这6种成分可作为质量标志物的参考,为下一步实验验证提供了科学依据。Objective To predict the quality biomarkers of Phryma leptostachya L.based on network pharmacology and molecular docking technology,and to provide a scientific basis for drug development.Methods The active components of Phryma leptostachya L.were screened through the Traditional Chinese Medicine Systems Pharmacology(TCMSP).The targets were screened through the PubChem and Swiss Target Prediction databases.Protein interaction(PPI)network analysis was constructed by using the String database.Gene Ontology(GO)Function and Kyoto Encyclopedia of Genes and Genomes(KEGG)Pathway enrichment analysis were analyzed by using the DAVID database.Molecular docking of active components and core targets were performed by Discovery Studio software.Results A total of 6 active components and 17 core targets were screened.GO and KEGG functional enrichment analysis revealed key pathways such as cancer pathways,endocrine resistance and hepatitis B.Molecular docking results showed that the six active components including kaempferol,delphinidin,pelargonidin,quercetin,pelargonidin-3-O-glucoside andβ-sitosterol had binding six target proteins.Conclusion Phryma leptostachya L.can play a therapeutic role through multiple components,targets and pathways.The core medicinal substances are kaempferol,delphinidin,pelargonidin,pelargonidin-3-O-glucoside,quercetin,andβ-sitosterol.These six components can be used as references for quality markers,providing a scientific basis for further experimental validation.

关 键 词：透骨草 网络药理学 分子对接模拟 质量标志物 

分 类 号：R285[医药卫生—中药学]