破解沙棘在Sjögren综合征中的作用机制:网络药理学与分子对接研究

luyun xia, Zheng Luo, H. Xu, Liu Liu, Wenying Huai, Jun Xia, Q. Yin, Tian E. Zhang, Yun-hui Chen
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引用次数: 0

摘要

本研究旨在利用网络药理学和分子对接方法,解码沙棘治疗Sjögren综合征的潜在生物活性化合物和作用机制。利用中药系统药理学数据库与分析平台(TCMSP)和中药高通量实验与参考指导数据库HERB数据库对沙棘的有效成分及其靶点进行鉴定。使用GeneCards、在线孟德尔遗传(Online Mendelian Inheritance, OMIM)和DisGeNET等数据库获取Sjögren综合征的主要作用靶点。构建维恩图来识别复合基因靶点。利用相互作用基因/蛋白质数据库(STRING)平台构建蛋白质-蛋白质相互作用(PPI)网络,分析潜在的蛋白质功能模块。通过metscape平台对基因本体(GO)和京都基因与基因组百科全书(KEGG)进行分析,预测其生物过程并破译其作用机制。通过Cytoscape 3.8.2软件构建药物组分-靶标-作用通路网络。利用AutoDock Vina软件对核心成分与关键靶点进行分子对接,验证潜在核心成分与关键靶点的结合亲和力。获得了22种沙棘候选化合物和208种Sjögren综合征的潜在靶点。网络分析表明,沙棘调节Sjögren综合征的核心活性成分为槲皮素、山奈酚和β-谷甾醇(β-谷甾醇)。核心靶点包括白蛋白(ALB)、表皮生长因子受体(EGFR)、Caspase-3 (CASP3)、过氧化物酶体增殖物激活受体γ (ppar - γ或PPARG)、雌激素受体(ER) ESR1、热休克蛋白HSP90 - α、EC 3.6.4.10 (HSP90AA1)、纤溶酶原、EC 3.4.21.7 (PLG)、MAPK14、MAPK8和MAPK1。KEGG分析表明,沙棘可能通过脂质和动脉粥样硬化信号通路以及肿瘤坏死因子(TNF)信号通路发挥其抗Sjögren 's综合征的作用。此外,分子对接分析表明,沙棘的10个化合物通过5个核心基因与对接口袋匹配,可以有效治疗Sjögren 's综合征。本研究提示沙棘对Sjögren ' s综合征的功能作用可能与多靶点、多化合物、多途径组成的网络调控有关。
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Decoding Hippophae rhamnoides’ action of mechanism in Sjögren’s syndrome: A network pharmacology and molecular docking study
This study aimed to decode the potential bioactive compounds and action mechanism of Hippophae rhamnoides in treating Sjögren’s syndrome using network pharmacology and molecular docking approach. The Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform (TCMSP) and HERB (a High--throughput Experiment- and Reference-guided database of TCM) database were used to identify the active components of -Hippophae rhamnoides and their targets. Databases, including GeneCards, Online Mendelian Inheritance (OMIM), and DisGeNET, were used to acquire the major targets of action in Sjögren’s syndrome. Venn diagrams were constructed to identify the compound gene targets. Then the Search Tool for the Retrieval of Interacting genes/proteins database (STRING) platform was used to build a protein–protein interaction (PPI) network to analyze the potential protein functional modules. Analysis of Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) was performed through the Metascape platform to predict their biological processes and decipher the mechanism of action. The drug component–target–action pathway network was constructed through the Cytoscape 3.8.2 software. Furthermore, the AutoDock Vina software was used to perform molecular docking of core components and key targets, validating binding affinity between potential core components and key targets. Twenty-two Hippophae rhamnoide candidate compounds and 208 potential targets for Sjögren’s syndrome were acquired. The network analysis showed that the core active ingredients of Hippophae rhamnoides in regulating Sjögren’s syndrome were quercetin, kaempferol, and beta-sitosterol (β-sitosterol). Core targets included albumin (ALB), epidermal growth factor receptor (EGFR), Caspase-3 (CASP3), peroxisome proliferator-activated receptor gamma (PPAR-gamma or PPARG), estrogen receptor (ER) ESR1, heat shock protein HSP 90-alpha, EC 3.6.4.10 (HSP90AA1), plasminogen, EC 3.4.21.7 (PLG), MAPK14, MAPK8, and MAPK1. The KEGG analyses demonstrated that Hippophae rhamnoides could exert their functioning against Sjögren’s syndrome by reacting with the lipid and atherosclerosis signaling pathway and tumor necrosis factor (TNF) signaling pathway. Further, molecular docking analysis suggested that 10 compounds of Hippophae rhamnoides could be effective to treat Sjögren’s syndrome by matching five core genes to docking pockets. This study indicated that Hippophae rhamnoides’ functioning effects on Sjögren’s syndrome could be attributed to the regulation of a network comprising multi-targets, multi-compounds, and multi-pathways.
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