基于网络药理学探讨膈下逐瘀汤加减方治疗慢性盆腔炎性疾病的作用机制  

The Mechanism Study of the Treatment with Chronic Pelvic Inflammatory Diseases by Modified Gexia Zhuyu Decoction Based on the Network Pharmacology and Molecular Docking Technology

作　　者：李杨[1] 刘丽[2] LI Yang;LIU Li(Graduate School of Heilongjiang University of Traditional Chinese Medicine,Harbin Heilongjiang 150040;The First Affiliated Hospital of Heilongjiang University of Traditional Chinese Medicine,Harbin Heilongjiang 150040)

机构地区：[1]黑龙江中医药大学研究生学院,黑龙江哈尔滨150040 [2]黑龙江中医药大学附属第一医院,黑龙江哈尔滨150040

出　　处：《世界中西医结合杂志》2021年第10期1858-1864,共7页World Journal of Integrated Traditional and Western Medicine

基　　金：黑龙江省自然科学基金项目(H2015026);黑龙江省卫生计生委科研课题(2020-237A)。

摘　　要：目的基于中药网络药理学及计算机模拟分子对接技术预测及验证膈下逐瘀汤加减方治疗慢性盆腔炎的主要活性、体内作用靶标,并探讨其作用机制。方法通过中药系统药理学数据库分析平台(TCMSP)检索逐瘀汤加减方收录的化学成分,以类药五原则对海量数据进行初步筛选,获取潜在活性成分;通过TCMSP数据库查询膈下逐瘀汤加减方潜在活性成分与之对应可能的体内作用靶标;采用GeneCards数据库对已收录的慢性盆腔炎疾病靶标进行下载和整理;将活性成分预测靶标及数据库收录的慢性盆腔炎疾病靶标取交集处理,获取同时满足条件的靶蛋白名称作为重点研究靶标;以Cytoscape 3.2.1软件可视化潜在活性成分-疾病靶标的相互作用关系网络;以功能蛋白结合网络在线数据库String绘制潜在作用靶标的蛋白互作网络(PPI);最后利用R语言生物信息软件包进行基因本体(GO)功能富集分析与京都基因与基因组百科全书(KEGG)通路富集分析。结果通过TCMSP筛选初步得到符合标准的潜在活性成分22个,慢性盆腔炎相关靶标3356个,与潜在活性成分对应的直接作用靶标12个,包括肿瘤坏死因子、干扰素、血管内皮生长因子、C-反应蛋白等。GO分析显示,膈下逐瘀汤加减方治疗慢性盆腔炎性疾病过程可能涉及生物学途径351、细胞组分13、分子功能17个。KEGG通路富集分析得到79条信号通路,主要涉及NF-kappa B信号通路、Toxoplasmosis信号通路、破骨细胞分化信号通路等。分子对接结果显示,所有潜在活性成分都与膈下逐瘀汤加减方的体内作用靶标有很好的亲和性。对接分数>7,具有强烈的结合活性。结论基于网络药理学研究发现,膈下逐瘀汤加减方治疗慢性盆腔炎性疾病具有多成分、多靶点及多途径的作用特点,可能通过NF-kappa B、Toxoplasmosis等信号通路发挥作用,并与肿瘤坏死因子、干扰素、血管内皮生�Objective To predict and verify the main activity and in vivo target of Modified Gexia Zhuyu Decoction in the treatment of chronic pelvic inflammatory disease based on traditional Chinese medicine network pharmacology and computer simulation molecular docking technology with mechanism exploration.Method The chemical components included in Zhuyu Decoction were retrieved through the TCM System Pharmacology Database Analysis Platform(TCMSP),and massive data were initially screened based on the five principles of drug-like drugs to obtain potential active ingredients;Gexia Zhuyu Decoction was queried through TCMSP database The potential active ingredients contained in the formula correspond to the possible in vivo targets;the GeneCards database is used to download and organize the chronic pelvic inflammatory disease targets that have been included;the active ingredient prediction targets and the chronic pelvic inflammatory disease targets included in the database are taken and processed.Obtain the names of target proteins that meet the conditions as the key research targets;use Cytoscape 3.2.1 software to visualize the interaction network of potential active ingredients-disease targets;use the functional protein binding network online database String to draw the protein interaction network of potential targets(PPI).Finally,the functional enrichment analysis of Gene Ontology(GO)and the enrichment analysis of Kyoto Encyclopedia of genes and genomes(KEGG)pathway were carried out by R language bioinformatics software package.Results Through TCMSP screening,22 potential active ingredients,3356 chronic pelvic inflammatory disease related targets and 12 direct acting targets corresponding to potential active ingredients were preliminarily obtained.Go analysis showed that modified Gexia Zhuyu Decoction in the treatment of chronic pelvic inflammatory disease may involve351 biological pathways,13 cellular components and 17 molecular functions.KEGG pathway enrichment analysis revealed79 signaling pathways,mainly involving NF ka

关 键 词：膈下逐瘀汤 慢性盆腔炎 网络药理学 分子对接技术 信号通路 

分 类 号：R285.6[医药卫生—中药学]