利用谱效关系和网络药理学筛选益卫煎膏中的抗氧化成分

IF 2.3 3区 化学 Q3 CHEMISTRY, ANALYTICAL
Journal of Analytical Methods in Chemistry Pub Date : 2024-10-16 eCollection Date: 2024-01-01 DOI:10.1155/2024/5514265
Lei Zhang, Wei Zhu
{"title":"利用谱效关系和网络药理学筛选益卫煎膏中的抗氧化成分","authors":"Lei Zhang, Wei Zhu","doi":"10.1155/2024/5514265","DOIUrl":null,"url":null,"abstract":"<p><p>Yiwei decoction (YWD) is a classic prescription with the function of nourishing stomach yin. In this study, the effective components of antioxidant activity of YWD and its possible mechanism were discussed from the point of view of spectral effect relationship and network pharmacology. Firstly, the fingerprints of 10 batches of YWD were established by UPLC-PDA technique, and the 1,1-diphenyl-2-picryl-hydrazyl radical (DPPH) scavenging rate and total antioxidant capacity (T-AOC) were used as the indicators for antioxidant activity in vitro. Then, the spectral effect relationship between the fingerprint profiles and antioxidant capacity was analyzed through grey relational analysis (GRA) and orthogonal projections to latent structures (OPLS). In addition, network pharmacology was employed to predict the potential mechanisms of YWD in the treatment of antioxidant-related diseases. The spectrum-effect relationship indicated that three common peaks were likely to be the most decisive active components, identified as verbascoside, psoralen, and vitexin, respectively. Based on network pharmacology analysis, a total of 83 target genes shared by the active components and antioxidant-related diseases were collected. AKT1, HSP90AA1, SRC, CASP3, and MTOR were closely related to antioxidant therapy and considered as core therapeutic targets. The potential mechanisms of YWD were obtained through gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG). Finally, molecular docking simulations were conducted to evaluate the binding activities between the core therapeutic targets and corresponding compounds. The excellent core protein-compound complexes obtained by molecular docking were simulated by molecular dynamics simulation. The results showed that the active compounds had good binding ability with the selected targets. This study successfully identified the effective components of YWD and predicted the potential targets and pathways, which provided a new idea for the application of YWD in the treatment of antioxidant stress in the future. In addition, the potential active components provide valuable implications for drug screening of related diseases.</p>","PeriodicalId":14974,"journal":{"name":"Journal of Analytical Methods in Chemistry","volume":"2024 ","pages":"5514265"},"PeriodicalIF":2.3000,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11498994/pdf/","citationCount":"0","resultStr":"{\"title\":\"Screening Antioxidant Components in Yiwei Decoction Using Spectrum-Effect Relationship and Network Pharmacology.\",\"authors\":\"Lei Zhang, Wei Zhu\",\"doi\":\"10.1155/2024/5514265\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Yiwei decoction (YWD) is a classic prescription with the function of nourishing stomach yin. In this study, the effective components of antioxidant activity of YWD and its possible mechanism were discussed from the point of view of spectral effect relationship and network pharmacology. Firstly, the fingerprints of 10 batches of YWD were established by UPLC-PDA technique, and the 1,1-diphenyl-2-picryl-hydrazyl radical (DPPH) scavenging rate and total antioxidant capacity (T-AOC) were used as the indicators for antioxidant activity in vitro. Then, the spectral effect relationship between the fingerprint profiles and antioxidant capacity was analyzed through grey relational analysis (GRA) and orthogonal projections to latent structures (OPLS). In addition, network pharmacology was employed to predict the potential mechanisms of YWD in the treatment of antioxidant-related diseases. The spectrum-effect relationship indicated that three common peaks were likely to be the most decisive active components, identified as verbascoside, psoralen, and vitexin, respectively. Based on network pharmacology analysis, a total of 83 target genes shared by the active components and antioxidant-related diseases were collected. AKT1, HSP90AA1, SRC, CASP3, and MTOR were closely related to antioxidant therapy and considered as core therapeutic targets. The potential mechanisms of YWD were obtained through gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG). Finally, molecular docking simulations were conducted to evaluate the binding activities between the core therapeutic targets and corresponding compounds. The excellent core protein-compound complexes obtained by molecular docking were simulated by molecular dynamics simulation. The results showed that the active compounds had good binding ability with the selected targets. This study successfully identified the effective components of YWD and predicted the potential targets and pathways, which provided a new idea for the application of YWD in the treatment of antioxidant stress in the future. In addition, the potential active components provide valuable implications for drug screening of related diseases.</p>\",\"PeriodicalId\":14974,\"journal\":{\"name\":\"Journal of Analytical Methods in Chemistry\",\"volume\":\"2024 \",\"pages\":\"5514265\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-10-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11498994/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Analytical Methods in Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1155/2024/5514265\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/1/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, ANALYTICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Analytical Methods in Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1155/2024/5514265","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/1/1 0:00:00","PubModel":"eCollection","JCR":"Q3","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
引用次数: 0

摘要

益卫煎是具有养胃阴作用的经典方剂。本研究从谱效关系和网络药理学的角度探讨了一味地黄丸抗氧化活性的有效成分及其可能机制。首先,采用UPLC-PDA技术建立了10批次玉竹的指纹图谱,并以1,1-二苯基-2-苦基肼(DPPH)自由基清除率和总抗氧化能力(T-AOC)作为体外抗氧化活性的指标。然后,通过灰色关系分析(GRA)和正交投影潜结构(OPLS)分析了指纹图谱与抗氧化能力之间的光谱效应关系。此外,还利用网络药理学预测了 YWD 治疗抗氧化相关疾病的潜在机制。光谱-效应关系表明,三个共同峰可能是最具决定性的活性成分,分别是马鞭草苷、补骨脂素和牡荆素。根据网络药理学分析,共收集到 83 个活性成分与抗氧化相关疾病共有的靶基因。其中AKT1、HSP90AA1、SRC、CASP3和MTOR与抗氧化治疗密切相关,被认为是核心治疗靶点。通过基因本体(GO)和京都基因和基因组百科全书(KEGG)获得了 YWD 的潜在机制。最后,进行了分子对接模拟,以评估核心治疗靶点与相应化合物之间的结合活性。分子对接获得的优良核心蛋白-化合物复合物通过分子动力学模拟进行了仿真。结果表明,活性化合物与所选靶点具有良好的结合能力。该研究成功鉴定了枸杞多糖的有效成分,并预测了其潜在靶点和途径,为今后枸杞多糖在抗氧化应激治疗中的应用提供了新思路。此外,潜在的活性成分还为相关疾病的药物筛选提供了宝贵的启示。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Screening Antioxidant Components in Yiwei Decoction Using Spectrum-Effect Relationship and Network Pharmacology.

Yiwei decoction (YWD) is a classic prescription with the function of nourishing stomach yin. In this study, the effective components of antioxidant activity of YWD and its possible mechanism were discussed from the point of view of spectral effect relationship and network pharmacology. Firstly, the fingerprints of 10 batches of YWD were established by UPLC-PDA technique, and the 1,1-diphenyl-2-picryl-hydrazyl radical (DPPH) scavenging rate and total antioxidant capacity (T-AOC) were used as the indicators for antioxidant activity in vitro. Then, the spectral effect relationship between the fingerprint profiles and antioxidant capacity was analyzed through grey relational analysis (GRA) and orthogonal projections to latent structures (OPLS). In addition, network pharmacology was employed to predict the potential mechanisms of YWD in the treatment of antioxidant-related diseases. The spectrum-effect relationship indicated that three common peaks were likely to be the most decisive active components, identified as verbascoside, psoralen, and vitexin, respectively. Based on network pharmacology analysis, a total of 83 target genes shared by the active components and antioxidant-related diseases were collected. AKT1, HSP90AA1, SRC, CASP3, and MTOR were closely related to antioxidant therapy and considered as core therapeutic targets. The potential mechanisms of YWD were obtained through gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG). Finally, molecular docking simulations were conducted to evaluate the binding activities between the core therapeutic targets and corresponding compounds. The excellent core protein-compound complexes obtained by molecular docking were simulated by molecular dynamics simulation. The results showed that the active compounds had good binding ability with the selected targets. This study successfully identified the effective components of YWD and predicted the potential targets and pathways, which provided a new idea for the application of YWD in the treatment of antioxidant stress in the future. In addition, the potential active components provide valuable implications for drug screening of related diseases.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Analytical Methods in Chemistry
Journal of Analytical Methods in Chemistry CHEMISTRY, ANALYTICAL-ENGINEERING, CIVIL
CiteScore
4.80
自引率
3.80%
发文量
79
审稿时长
6-12 weeks
期刊介绍: Journal of Analytical Methods in Chemistry publishes papers reporting methods and instrumentation for chemical analysis, and their application to real-world problems. Articles may be either practical or theoretical. Subject areas include (but are by no means limited to): Separation Spectroscopy Mass spectrometry Chromatography Analytical Sample Preparation Electrochemical analysis Hyphenated techniques Data processing As well as original research, Journal of Analytical Methods in Chemistry also publishes focused review articles that examine the state of the art, identify emerging trends, and suggest future directions for developing fields.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信