基于网络药理学和分子对接研究黄柏-白头翁治疗溃疡性结肠炎的作用机制  

Study on mechanism of Phellodendri Chinrnsis Cortex and Pulsatilliae Radix in treating ulcerative colitis based on network pharmacology and molecular docking

作　　者：卜宇轩 周子俐 樊馨悦 余佳怡 金伟 王杰[1] 马克龙 Bu Yuxuan;Zhou Zili;Fan Xinyue;Yu Jiayi;Jin Wei;Wang Jie;Ma Kelong(College of Integrated Chinese and Western Medicine/College of Life Science,Anhui University of Chinese Medicine,Hefei,Anhui 230012,China;Acupuncture and Moxibustion and Massage College of Anhui University of Traditional Chinese Medicine,Hefei,Anhui 230012,China;Institute of Integrated Chinese and Western Medicine,Anhui Academy of Chinese Medicine,Hefei,Anhui 230012,China)

机构地区：[1]安徽中医药大学、中西医结合学院/生命科学学院,安徽合肥230012 [2]安徽中医药大学针灸推拿学院,安徽合肥230012 [3]安徽省中医药科学院中西医结合研究所,安徽合肥230012

出　　处：《齐齐哈尔医学院学报》2025年第5期412-421,共10页Journal of Qiqihar Medical University

基　　金：安徽省自然科学基金面上项目(2108085MH315);安徽省高校优秀青年人才支持计划项目(gxyq2019030);安徽中医药大学高层次人才启动项目(2022rczd006)。

摘　　要：目的采用网络药理学方法和分子对接探索黄柏-白头翁治疗溃疡性结肠炎的作用机制。方法依托中药系统药理学分析平台(TCMSP)检索黄柏-白头翁活性成分及作用靶点;借助GeneCards、Disgenet数据库,检索疾病相关基因;借助Uniprot数据库对相关基因标准化,运用Cytoscape软件构建药物-活性成分-靶点-疾病网络图,采用STRING数据分析蛋白相互作用(PPI),应用Metascape数据库针对关键靶基因进行GO与KEGG富集分析,并使用AutoDock和Pymol将核心有效成分槲皮素、异鼠李素、β-谷甾醇与关键靶标实施分子对接。结果黄柏-白头翁药对共筛选出48种活性成分,潜在的药物靶标211个,与UC的交集靶点101个。其中槲皮素与UC交集基因数目89个、异鼠李素18个、β-谷甾醇15个。黄柏-白头翁药对与UC交集的核心靶点53个,重点作用于TNF、IL6、AKT1、IL1B等基因,涉及IL-17信号通路、AGE-RAGE信号通路和TNF信号通路。结论黄柏-白头翁治疗UC的作用或许与其通过槲皮素、异鼠李素和β-谷甾醇等活性成分调节多种炎症和免疫相关信号通路存在关联。Objective To explore the mechanism of Phellodendri Chinrnsis Cortex(PCC)and Pulsatilliae Radix(PR)in the treatment of ulcerative colitis(UC)by using network pharmacology and molecular docking.Methods The active constituents and targets of PCC and PR were retrieved based on TCMSP.GeneCards and Disgenet databases were used to retrieve UC-related genes.The Uniprot database was used to standardize the names of the targets of the active ingredients.Cytoscape was used to construct Compound-Target-Disease network,and PPI network was constructed by STRING database.GO and KEGG enrichment analysis of the key target genes were conducted by Metascape database.The core active components were docked with the key targets using Autodock and PyMol.Results A total of 48 active components were screened from the PCC and PR drug pair,with 211 potential drug targets and 101 intersecting targets with UC.Among them,there were 89 intersecting genes between quercetin and UC,18 isorhamnetin genes,and 15β-sitosterol genes.There were 53 core targets of PCC and PR on the intersection genes with UC,focusing on genes such as TNF,IL6,AKT1,and IL1B,involving the IL-17 signaling pathway,AGE-RAGE signaling pathway,and TNF signaling pathway.Conclusions The therapeutic mechanism of PCC and PR on UC may rely on the modification of various inflammatory and immune system via the main active components such as quercetin,isorhamnetin,andβ-sitosterol.

关 键 词：溃疡性结肠炎 网络药理学 黄柏 白头翁 

分 类 号：R285[医药卫生—中药学]