Biochemometric 2D NMR-Based Heterocovariance Analysis: A Targeted Approach for Identifying Bioactive Compounds in Complex Mixtures.

IF 6.7 1区化学 Q1 CHEMISTRY, ANALYTICAL

Analytical Chemistry Pub Date : 2025-10-12 DOI:10.1021/acs.analchem.5c02419

Sigrid Adelsberger,Alexander F Perhal,Lorenza Bertaina,Patrik F Schwarz,Verena M Dirsch,Judith M Rollinger,Ulrike Grienke

{"title":"Biochemometric 2D NMR-Based Heterocovariance Analysis: A Targeted Approach for Identifying Bioactive Compounds in Complex Mixtures.","authors":"Sigrid Adelsberger,Alexander F Perhal,Lorenza Bertaina,Patrik F Schwarz,Verena M Dirsch,Judith M Rollinger,Ulrike Grienke","doi":"10.1021/acs.analchem.5c02419","DOIUrl":null,"url":null,"abstract":"Biochemometric approaches, which integrate bioactivity data with spectroscopic or spectrometric data, offer significant potential to streamline the discovery of bioactive compounds in targeted isolation strategies. However, the complexity of natural extracts and the presence of structurally similar analogs make this process time-consuming and resource intensive. This study introduces a 2D nuclear magnetic resonance (NMR)-based heterocovariance analysis (HetCA) workflow to identify chemical features that correlate positively or negatively with bioactivity in complex mixtures. As a proof-of-concept, the workflow was established using artificially mixed samples of pentacyclic triterpenes which were screened for modulatory activities of the retinoic acid receptor-related orphan receptor gamma (RORγ) and the G protein-coupled bile acid receptor (TGR5). The validated concept was then exemplified using a triterpene-rich Eriobotrya japonica leaf extract. The applied workflow enabled the targeted and accurate identification of bioactive constituents from E. japonica that modulate RORγ and/or TGR5 using this newly developed biochemometric 2D NMR HetCA approach.","PeriodicalId":27,"journal":{"name":"Analytical Chemistry","volume":"23 1","pages":""},"PeriodicalIF":6.7000,"publicationDate":"2025-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Analytical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.analchem.5c02419","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Biochemometric approaches, which integrate bioactivity data with spectroscopic or spectrometric data, offer significant potential to streamline the discovery of bioactive compounds in targeted isolation strategies. However, the complexity of natural extracts and the presence of structurally similar analogs make this process time-consuming and resource intensive. This study introduces a 2D nuclear magnetic resonance (NMR)-based heterocovariance analysis (HetCA) workflow to identify chemical features that correlate positively or negatively with bioactivity in complex mixtures. As a proof-of-concept, the workflow was established using artificially mixed samples of pentacyclic triterpenes which were screened for modulatory activities of the retinoic acid receptor-related orphan receptor gamma (RORγ) and the G protein-coupled bile acid receptor (TGR5). The validated concept was then exemplified using a triterpene-rich Eriobotrya japonica leaf extract. The applied workflow enabled the targeted and accurate identification of bioactive constituents from E. japonica that modulate RORγ and/or TGR5 using this newly developed biochemometric 2D NMR HetCA approach.

查看原文本刊更多论文

基于二维核磁共振的生物化学异质性分析：一种在复杂混合物中鉴定生物活性化合物的靶向方法。

生物化学计量学方法将生物活性数据与光谱或光谱数据相结合，为简化靶向分离策略中生物活性化合物的发现提供了巨大的潜力。然而，天然提取物的复杂性和结构相似类似物的存在使得这一过程耗时且资源密集。本研究引入了一种基于二维核磁共振（NMR）的异协方差分析（HetCA）工作流程，以确定复杂混合物中与生物活性呈正相关或负相关的化学特征。作为概念验证，该工作流程使用人工混合的五环三萜样品建立，筛选维甲酸受体相关孤儿受体γ (RORγ)和G蛋白偶联胆汁酸受体（TGR5）的调节活性。然后使用富含三萜的枇杷叶提取物验证了验证的概念。应用工作流可以使用这种新开发的生物化学计量2D NMR HetCA方法靶向和准确地鉴定来自粳稻的调节RORγ和/或TGR5的生物活性成分。

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

Analytical Chemistry 化学-分析化学

CiteScore

12.10

自引率

12.20%

发文量

1949

审稿时长

1.4 months

期刊介绍： Analytical Chemistry, a peer-reviewed research journal, focuses on disseminating new and original knowledge across all branches of analytical chemistry. Fundamental articles may explore general principles of chemical measurement science and need not directly address existing or potential analytical methodology. They can be entirely theoretical or report experimental results. Contributions may cover various phases of analytical operations, including sampling, bioanalysis, electrochemistry, mass spectrometry, microscale and nanoscale systems, environmental analysis, separations, spectroscopy, chemical reactions and selectivity, instrumentation, imaging, surface analysis, and data processing. Papers discussing known analytical methods should present a significant, original application of the method, a notable improvement, or results on an important analyte.