A comprehensive strategy integrating chemical profiling with deep learning for screening the antithrombin bioactive-chemical quality markers of functional food: Pueraria radix as an example
{"title":"A comprehensive strategy integrating chemical profiling with deep learning for screening the antithrombin bioactive-chemical quality markers of functional food: Pueraria radix as an example","authors":"","doi":"10.1016/j.lwt.2024.116876","DOIUrl":null,"url":null,"abstract":"<div><div><em>Pueraria lobata radix</em> (PL) and <em>Puerariae tbatae radix</em> (PT) are nutritious medicinal food homology plants that are widely used in the food and health products industry. Both of them are used as <em>Pueraria radix</em> (PR) for medicine. In this study, the function-related active markers were discovered by chemical profiling coupled with deep learning for assessment of PR. Firstly, IR spectral fingerprints were established. And the IR spectra of PL and PT were different in fingerprint region. HCA, PCA and PLS-DA can distinguish the samples of PL and PT. Furtherly, UPLC-Q-TOF-MS was further applied to identify the main components of PL and PT, and 30 chemical components in PL and 15 in PT were identified. In vitro antithrombin assay was performed to indicate the different batches of PL and PT extracts and they could be distinguished according to the strength of activity. The potential active markers related to antithrombin activity were screened by PCA and PLS-DA. Finally, 3′-hydroxy puerarin, puerarin, 3′-methoxy puerarin, daidzin, and daidzein were screened-out as functional markers applying molecular docking combined with BP-ANN, CP-ANN, SIMCA, and SVMDA. The thrombin-based discovery strategy of bioactive-chemical marker combination was a powerful tool for screening the quality markers for evaluation of PR.</div></div>","PeriodicalId":382,"journal":{"name":"LWT - Food Science and Technology","volume":null,"pages":null},"PeriodicalIF":6.0000,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"LWT - Food Science and Technology","FirstCategoryId":"97","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0023643824011599","RegionNum":1,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"FOOD SCIENCE & TECHNOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
Pueraria lobata radix (PL) and Puerariae tbatae radix (PT) are nutritious medicinal food homology plants that are widely used in the food and health products industry. Both of them are used as Pueraria radix (PR) for medicine. In this study, the function-related active markers were discovered by chemical profiling coupled with deep learning for assessment of PR. Firstly, IR spectral fingerprints were established. And the IR spectra of PL and PT were different in fingerprint region. HCA, PCA and PLS-DA can distinguish the samples of PL and PT. Furtherly, UPLC-Q-TOF-MS was further applied to identify the main components of PL and PT, and 30 chemical components in PL and 15 in PT were identified. In vitro antithrombin assay was performed to indicate the different batches of PL and PT extracts and they could be distinguished according to the strength of activity. The potential active markers related to antithrombin activity were screened by PCA and PLS-DA. Finally, 3′-hydroxy puerarin, puerarin, 3′-methoxy puerarin, daidzin, and daidzein were screened-out as functional markers applying molecular docking combined with BP-ANN, CP-ANN, SIMCA, and SVMDA. The thrombin-based discovery strategy of bioactive-chemical marker combination was a powerful tool for screening the quality markers for evaluation of PR.
期刊介绍:
LWT - Food Science and Technology is an international journal that publishes innovative papers in the fields of food chemistry, biochemistry, microbiology, technology and nutrition. The work described should be innovative either in the approach or in the methods used. The significance of the results either for the science community or for the food industry must also be specified. Contributions written in English are welcomed in the form of review articles, short reviews, research papers, and research notes. Papers featuring animal trials and cell cultures are outside the scope of the journal and will not be considered for publication.