基于网络药理学和分子对接预测消炎抗菌片的抗菌作用机制  

Prediction of antibacterial mechanism of Xiaoyan Kangjun tablets based on network pharmacology and molecular docking

作　　者：金丹 沈秉正[1] 王莹颖[1] 周本宏[1] JIN Dan;SHEN Bingzheng;WANG Yingyin;ZHOU Benhong(Department of Pharmacy,Renmin Hospital of Wuhan University,Wuhan 430060,China)

机构地区：[1]武汉大学人民医院药学部,武汉430060

出　　处：《药学前沿》2025年第2期181-191,共11页China Pharmacist

基　　金：国家自然科学基金面上项目(31770381)。

摘　　要：目的基于网络药理学阐释中药制剂消炎抗菌片抗菌活性成分及作用机制。方法采用中药系统药理学数据库与分析平台(TCMSP)数据库和SwissTargetPrediction数据库收集与筛选消炎抗菌片活性成分并挖掘其对应的靶标;采用GeneCards数据库和在线人类孟德尔遗传数据库(OMIM)筛选抗菌靶点并通过Venny 2.1取交集获得消炎抗菌片的抗菌靶点,然后利用Cytoscape 3.8.0软件构建“药物-活性成分-抗菌靶标”网络图;将获得的消炎抗菌片的抗菌靶点导入STRING平台构建靶蛋白的蛋白质-蛋白质相互作用(PPI)网络,Cytoscape软件网络拓扑计算筛选抗菌关键靶点;通过Metascape数据库对抗菌靶点进行GO功能富集分析及KEGG通路富集分析;利用基因表达综合数据库(GEO)下载GSE19315芯片进行差异基因分析;最后,通过利用AutoDock Tools进行活性成分与核心靶点的分子对接验证。结果检索获得消炎抗菌片的潜在活性成分52种,相对应的潜在基因靶标485个;抗菌相关潜在靶点2296个,通过Venny 2.1取交集,得到消炎抗菌片抗菌靶点138个,其中关键靶点为蛋白激酶B(AKT1)、肿瘤蛋白P53(TP53)、肿瘤坏死因子(TNF)、白细胞介素-6(IL-6)、磷酸甘油醛脱氢酶(GAPDH)、血管生长因子A(VEGFA)、白细胞介素-1β(IL-1β)、原癌基因(MYC)、酪氨酸激酶(SRC)、基质金属蛋白酶-9(MMP-9)、表皮生长因子受体(EGFR)、前列腺素内过氧化物合酶2(PTGS2)、雌激素受体1(ESR1)、白细胞介素-10(IL-10)、缺氧诱导因子1A(HIF1A)、趋化因子配体2(CCL2)、热休克蛋白90α家族A类成员1(HSP90AA1)、过氧化物酶体增殖物激活受体-γ(PPARG)、细胞周期蛋白D1(CCND1);并通过GEO数据库获得的差异基因与活性成分潜在基因靶标取交集,获得消炎抗菌片治疗菌痢和出血性结肠炎可能的抗炎靶点;分子对接结果显示,潜在活性成分与核心靶点具有良好的结合潜能;消炎抗菌片可能通过参与癌症途径、�Objective To elucidate the antibacterial active ingredients and mechanism of traditional Chinese preparation Xiaoyan Kangjun tablets based on network pharmacology.Methods The TCMSP database and SwissTargetPrediction database were used to collect and screen the active components of Xiaoyan Kangjun tablets and to mine the corresponding targets.GeneCards database and OMIM database were used to screen antibacterial targets,and the antibacterial targets of Xiaoyan Kangjun tablets were obtained by the intersection using Venny 2.1.Then,the“drug-active ingredient-antibacterial target”network diagram was constructed using Cytoscape 3.8.0 software.The antibacterial targets of Xiaoyan Kangjun tablets were imported into the STRING platform to construct the PPI network.The network topology analysis of Cytoscape software was used to calculate and screen the key antibacterial targets.GO functional enrichment analysis and KEGG pathway enrichment analysis were performed for antibacterial targets using Metascape database.GSE19315 chip was downloaded from GEO database for differential gene analysis.Finally,the active ingredients were verified by molecular docking with the core targets using AutoDock Tools.Results 52 kinds of potential active ingredients of Xiaoyan Kangjun tablets and 485 corresponding potential gene targets were retrieved.Meanwhile,there were 2296 potential antibacterial targets,and 138 antibacterial targets of Xiaoyan Kangjun tablets were obtained through the intersection by Venny 2.1.The key targets were AKT1,TP53,TNF,IL-6,GAPDH,VEGFA,IL-1β,MYC,SRC,MMP9,EGFR,PTGS2,ESR1,IL-10,HIF1A,CCL2,HSP90AA1,PPARG and CCND1.The potential gene targets of active ingredients were intersected with the differential genes obtained from GEO database,and the possible anti-inflammatory targets of Xiaoyan Kangjun tablets were obtained for the treatment of dysentery and hemorrhagic colitis.The results of molecular docking showed that the potential active ingredients had good binding potential with the core targets.Xiaoyan Kangjun ta

关 键 词：消炎抗菌片 网络药理学 靶点 抗菌 抗炎 分子对接 

分 类 号：R285.6[医药卫生—中药学]