Shanghai municipal Hospital of Traditional Chinese Medicine, Shanghai University of Traditional Chinese Medicine, Shanghai, People's Republic of China.
Clinical Medical School, Henan University, Kaifeng, People's Republic of China.
Medicine (Baltimore). 2023 Oct 27;102(43):e35438. doi: 10.1097/MD.0000000000035438.
Using network pharmacology, molecular docking, and microRNA recognition, we have elucidated the mechanisms underlying the treatment of asthma by Jinxin oral liquid (JXOL). We began by identifying and normalizing the active compounds in JXOL through searches in the traditional Chinese medicine systems pharmacology database, SwissADME database, encyclopedia of traditional Chinese medicine database, HERB database, and PubChem. Subsequently, we gathered and standardized the targets of these active compounds from sources including the encyclopedia of traditional Chinese medicine database, similarity ensemble approach dataset, UniProt, and other databases. Disease targets were extracted from GeneCards, PharmGKB, OMIM, comparative toxicogenomics database, and DisGeNET. The intersection of targets between JXOL and asthma was determined using a Venn diagram. We visualized a Formula-Herb-Compound-Target-Disease network and a protein-protein interaction network using Cytoscape 3.9.0. Molecular docking studies were performed using Schrodinger software. To identify pathways related to asthma, we conducted gene ontology functional analysis and Kyoto encyclopedia of genes and genomes pathway enrichment analysis using Metascape. MicroRNAs regulating the hub genes were obtained from the miRTarBase database, and a network linking these targets and miRNAs was constructed. Finally, we found 88 bioactive components in JXOL and 218 common targets with asthma. Molecular docking showed JXOL key compounds strongly bind to HUB targets. According to gene ontology biological process analysis and Kyoto encyclopedia of genes and genomes pathway enrichment analysis, the PI3K-Akt signaling pathway, the MAPK signaling pathway, or the cAMP signaling pathway play a key role in treating of asthma by JXOL. The HUB target-miRNA network showed that 6 miRNAs were recognized. In our study, we have revealed for the first time the unique components, multiple targets, and diverse pathways in JXOL that underlie its mechanism of action in treating asthma through miRNAs.
我们利用网络药理学、分子对接和 microRNA 识别技术，阐明了金心口服液（JXOL）治疗哮喘的作用机制。我们首先通过中药系统药理学数据库、SwissADME 数据库、中药百科全书数据库、HERB 数据库和 PubChem 搜索，确定并归一化了 JXOL 中的活性化合物。随后，我们从中药百科全书数据库、相似性综合数据集、UniProt 和其他数据库中收集并标准化了这些活性化合物的靶标。疾病靶标从 GeneCards、PharmGKB、OMIM、比较毒理学基因组数据库和 DisGeNET 中提取。使用 Venn 图确定 JXOL 和哮喘之间的靶标交集。我们使用 Cytoscape 3.9.0 可视化了配方-草药-化合物-靶标-疾病网络和蛋白质-蛋白质相互作用网络。使用 Schrodinger 软件进行分子对接研究。为了鉴定与哮喘相关的途径，我们使用 Metascape 进行基因本体功能分析和京都基因与基因组百科全书途径富集分析。从 miRTarBase 数据库中获得调节枢纽基因的 microRNAs，并构建了这些靶标和 microRNAs 的网络。最后，我们在 JXOL 中发现了 88 种生物活性成分和 218 个与哮喘相关的共同靶标。分子对接表明 JXOL 关键化合物与 HUB 靶标强烈结合。根据基因本体生物过程分析和京都基因与基因组百科全书途径富集分析，PI3K-Akt 信号通路、MAPK 信号通路或 cAMP 信号通路在 JXOL 治疗哮喘中起着关键作用。HUB 靶标-microRNA 网络显示有 6 个 microRNAs 被识别。在本研究中，我们首次揭示了 JXOL 治疗哮喘的独特成分、多个靶标和多种途径，以及 microRNAs 在其中的作用机制。
