UPLC-Q-Exactive Orbitrap-MS and network pharmacology for deciphering the active compounds and mechanisms of stir-fried Raphani Semen in treating functional dyspepsia.

IF 1.4 4区医学 Q4 ENGINEERING, BIOMEDICAL

Technology and Health Care Pub Date : 2024-01-01 DOI:10.3233/THC-231122

Zhuang Miao, Xinyue Yu, Lizhen Zhang, Liqiao Zhu, Huagang Sheng

{"title":"UPLC-Q-Exactive Orbitrap-MS and network pharmacology for deciphering the active compounds and mechanisms of stir-fried Raphani Semen in treating functional dyspepsia.","authors":"Zhuang Miao, Xinyue Yu, Lizhen Zhang, Liqiao Zhu, Huagang Sheng","doi":"10.3233/THC-231122","DOIUrl":null,"url":null,"abstract":"Background: As a traditional digestive medicine, stir-fried Raphani Semen (SRS) has been used to treat food retention for thousands of years in China. Modern research has shown that SRS has a good therapeutic effect on functional dyspepsia (FD). However, the active components and mechanism of SRS in the treatment of FD are still unclear.Objective: The purpose of this study is to elucidate the material basis and mechanism of SRS for treating FD based on UPLC-Q-Exactive Orbitrap MS/MS combined with network pharmacology and molecular docking.Methods: The compounds of SRS water decoction were identified by UPLC-Q-Exactive Orbitrap MS/MS and the potential targets of these compounds were predicted by Swiss Target Prediction. FD-associated targets were collected from disease databases. The overlapped targets of SRS and FD were imported into STRING to construct Protein-Protein Interaction (PPI) network. Then, the Metascape was used to analyze Gene Ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway after introducing overlapped targets. Finally, the active components and core targets were obtained by analyzing the \"component-target-pathway\" network, and the affinity between them was verified by molecular docking.Results: 53 components were identified, and 405 targets and 1487 FD-related targets were collected. GO and KEGG analysis of 174 overlapped targets showed that SRS had important effects on hormone levels, serotonin synapses, calcium signaling pathway and cAMP signaling pathway. 7 active components and 15 core targets were screened after analyzing the composite network. Molecular docking results showed that multiple active components had high affinity with most core targets.Conclusion: SRS can treat FD through a variety of pathways, which provides a direction for the modern application of SRS in FD treatment.","PeriodicalId":48978,"journal":{"name":"Technology and Health Care","volume":" ","pages":"2353-2379"},"PeriodicalIF":1.4000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Technology and Health Care","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.3233/THC-231122","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"ENGINEERING, BIOMEDICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Background: As a traditional digestive medicine, stir-fried Raphani Semen (SRS) has been used to treat food retention for thousands of years in China. Modern research has shown that SRS has a good therapeutic effect on functional dyspepsia (FD). However, the active components and mechanism of SRS in the treatment of FD are still unclear.

Objective: The purpose of this study is to elucidate the material basis and mechanism of SRS for treating FD based on UPLC-Q-Exactive Orbitrap MS/MS combined with network pharmacology and molecular docking.

Methods: The compounds of SRS water decoction were identified by UPLC-Q-Exactive Orbitrap MS/MS and the potential targets of these compounds were predicted by Swiss Target Prediction. FD-associated targets were collected from disease databases. The overlapped targets of SRS and FD were imported into STRING to construct Protein-Protein Interaction (PPI) network. Then, the Metascape was used to analyze Gene Ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway after introducing overlapped targets. Finally, the active components and core targets were obtained by analyzing the "component-target-pathway" network, and the affinity between them was verified by molecular docking.

Results: 53 components were identified, and 405 targets and 1487 FD-related targets were collected. GO and KEGG analysis of 174 overlapped targets showed that SRS had important effects on hormone levels, serotonin synapses, calcium signaling pathway and cAMP signaling pathway. 7 active components and 15 core targets were screened after analyzing the composite network. Molecular docking results showed that multiple active components had high affinity with most core targets.

Conclusion: SRS can treat FD through a variety of pathways, which provides a direction for the modern application of SRS in FD treatment.

查看原文本刊更多论文

利用 UPLC-Q-Exactive Orbitrap-MS 和网络药理学破译清炒油菜籽精的活性化合物及其治疗功能性消化不良的机制。

背景：作为一种传统消化药，清炒酸豆角（SRS）用于治疗食积在中国已有数千年的历史。现代研究表明，炒罗汉果精对功能性消化不良（FD）有良好的治疗效果。然而，SRS 治疗功能性消化不良的有效成分和机制仍不清楚：本研究的目的是基于 UPLC-Q-Exactive Orbitrap MS/MS，结合网络药理学和分子对接，阐明 SRS 治疗 FD 的物质基础和机制：方法：通过UPLC-Q-Exactive Orbitrap MS/MS鉴定SRS水煎剂中的化合物，并通过Swiss Target Prediction预测这些化合物的潜在靶点。从疾病数据库中收集了与 FD 相关的靶点。将 SRS 和 FD 的重叠靶点导入 STRING，构建蛋白质-蛋白质相互作用（PPI）网络。然后，在引入重叠靶点后，使用 Metascape 分析基因本体（GO）富集和京都基因组百科全书（KEGG）通路。最后，通过分析 "组分-靶标-通路 "网络得到了活性组分和核心靶标，并通过分子对接验证了它们之间的亲和性：结果：共鉴定出 53 种成分，收集到 405 个靶点和 1487 个与 FD 相关的靶点。对174个重叠靶点的GO和KEGG分析表明，SRS对激素水平、5-羟色胺突触、钙信号通路和cAMP信号通路有重要影响。在分析复合网络后，筛选出了 7 个活性成分和 15 个核心靶标。分子对接结果显示，多种活性成分与大多数核心靶点具有高亲和力：结论：SRS可通过多种途径治疗FD，为SRS在FD治疗中的现代应用提供了方向。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Technology and Health Care HEALTH CARE SCIENCES & SERVICES-ENGINEERING, BIOMEDICAL

CiteScore

2.10

自引率

6.20%

发文量

282

审稿时长

>12 weeks

期刊介绍： Technology and Health Care is intended to serve as a forum for the presentation of original articles and technical notes, observing rigorous scientific standards. Furthermore, upon invitation, reviews, tutorials, discussion papers and minisymposia are featured. The main focus of THC is related to the overlapping areas of engineering and medicine. The following types of contributions are considered: 1.Original articles: New concepts, procedures and devices associated with the use of technology in medical research and clinical practice are presented to a readership with a widespread background in engineering and/or medicine. In particular, the clinical benefit deriving from the application of engineering methods and devices in clinical medicine should be demonstrated. Typically, full length original contributions have a length of 4000 words, thereby taking duly into account figures and tables. 2.Technical Notes and Short Communications: Technical Notes relate to novel technical developments with relevance for clinical medicine. In Short Communications, clinical applications are shortly described. 3.Both Technical Notes and Short Communications typically have a length of 1500 words. Reviews and Tutorials (upon invitation only): Tutorial and educational articles for persons with a primarily medical background on principles of engineering with particular significance for biomedical applications and vice versa are presented. The Editorial Board is responsible for the selection of topics. 4.Minisymposia (upon invitation only): Under the leadership of a Special Editor, controversial or important issues relating to health care are highlighted and discussed by various authors. 5.Letters to the Editors: Discussions or short statements (not indexed).