Liu Rongchang, Mao Yan, Gu Zhengyi, He Jinhua
College of Pharmacy, Xinjiang Medical University, Urumqi 830011, China.
Xinjiang Institute of Materia Medica, Urumqi 830004, China.
Evid Based Complement Alternat Med. 2021 Nov 29;2021:7671247. doi: 10.1155/2021/7671247. eCollection 2021.
Boriss. (Shen Xiang Cao (SXC)), a traditional medicine herb in Xinjiang, has a long history of being used by minorities to treat asthma. However, its active antiasthmatic compounds and underlying mechanism of action are still unknown. The aim of this study was to investigate the bioactive compounds and explore the molecular mechanism of SCX in the treatment of asthma using network pharmacology.
The compounds of SCX were collected by a literature search, and Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and SwissTargetPrediction were used to predict targets and screen active compounds. Moreover, asthma-related targets were obtained based on DisGeNET, Herb, and GeneCards databases, and a protein-protein interaction (PPI) network was built by the STRING database. Furthermore, the topological analysis of the PPI and SXC-compound-target networks were analyzed and established by Cytoscape software. Finally, the RStudio software package was used for carrying out Gene Ontology (GO) function enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis. AutoDock tools and AutoDock Vina were used to molecularly dock the active compounds and key targets.
A total of 8 active compounds and 258 potential targets related to SXC were predicted, and PPI network screened out key targets, including IL-6, JUN, TNF, IL10, and CXCL8. GO enrichment analysis involved cell responses to reactive oxygen species, oxidative stress, chemical stress, etc. In addition, KEGG pathway analysis showed that SXC effectively treated asthma through regulation of mitogen-activated protein kinases (MAPK) signaling pathways, interleukin 17 (IL-17) signaling pathways, toll-like receptor (TLR) signaling pathways, and tumor necrosis factor (TNF) signaling pathways.
The preliminary study that was based on multiple compounds, multiple targets, and multiple pathways provides a scientific basis for further elucidating the molecules involved and the underlying antiasthma-related mechanisms of SXC.
新疆传统草药薄荷(Shen Xiang Cao,SXC),少数民族使用其治疗哮喘已有悠久历史。然而,其抗哮喘活性成分及潜在作用机制仍不清楚。本研究旨在利用网络药理学研究SXC治疗哮喘的生物活性成分并探索其分子机制。
通过文献检索收集SXC的化合物,利用中药系统药理学数据库与分析平台(TCMSP)和瑞士靶点预测工具预测靶点并筛选活性化合物。此外,基于DisGeNET、Herb和GeneCards数据库获得哮喘相关靶点,利用STRING数据库构建蛋白质-蛋白质相互作用(PPI)网络。进一步地,通过Cytoscape软件对PPI和SXC-化合物-靶点网络进行拓扑分析并构建。最后,使用RStudio软件包进行基因本体论(GO)功能富集和京都基因与基因组百科全书(KEGG)通路分析。利用AutoDock工具和AutoDock Vina对活性化合物和关键靶点进行分子对接。
共预测出8种与SXC相关的活性化合物和258个潜在靶点,PPI网络筛选出关键靶点,包括白细胞介素-6(IL-6)、原癌基因蛋白(JUN)、肿瘤坏死因子(TNF)、白细胞介素-10(IL10)和趋化因子CXCL8。GO富集分析涉及细胞对活性氧、氧化应激、化学应激等的反应。此外,KEGG通路分析表明,SXC通过调节丝裂原活化蛋白激酶(MAPK)信号通路、白细胞介素-17(IL-17)信号通路、Toll样受体(TLR)信号通路和肿瘤坏死因子(TNF)信号通路有效治疗哮喘。
基于多化合物、多靶点、多通路的初步研究为进一步阐明SXC涉及的分子及潜在抗哮喘相关机制提供了科学依据。