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Statistical Correlations between HPLC Activity-Based Profiling Results and NMR/MS Microfraction Data to Deconvolute Bioactive Compounds in Mixtures

Recent approaches in natural product (NP) research are leading toward the discovery of bioactive chemical entities at the microgram level. In comparison to classical large scale bioassay-guided fractionation, the use of LC-MS metabolite profiling in combination with microfractionation for both bioac...

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Detalles Bibliográficos
Autores principales: Bertrand, Samuel, Azzollini, Antonio, Nievergelt, Andreas, Boccard, Julien, Rudaz, Serge, Cuendet, Muriel, Wolfender, Jean-Luc
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274519/
https://www.ncbi.nlm.nih.gov/pubmed/26927035
http://dx.doi.org/10.3390/molecules21030259
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author Bertrand, Samuel
Azzollini, Antonio
Nievergelt, Andreas
Boccard, Julien
Rudaz, Serge
Cuendet, Muriel
Wolfender, Jean-Luc
author_facet Bertrand, Samuel
Azzollini, Antonio
Nievergelt, Andreas
Boccard, Julien
Rudaz, Serge
Cuendet, Muriel
Wolfender, Jean-Luc
author_sort Bertrand, Samuel
collection PubMed
description Recent approaches in natural product (NP) research are leading toward the discovery of bioactive chemical entities at the microgram level. In comparison to classical large scale bioassay-guided fractionation, the use of LC-MS metabolite profiling in combination with microfractionation for both bioactivity profiling and NMR analysis, allows the identification of bioactive compounds at a very early stage. In that context, this study aims to assess the potential of statistic correlation analysis to enable unambiguous identification of features related to bioactive compounds in mixtures, without the need for complete isolation. For that purpose, a mixture of NPs was microfractionated by rapid small-scale semi-preparative HPLC for proof-of-concept. UHPLC-ESI-TOFMS profiles, micro-flow CapNMR spectra and a cancer chemopreventive assay carried out on every microfraction were analysed by statistical correlations.
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spelling pubmed-62745192018-12-28 Statistical Correlations between HPLC Activity-Based Profiling Results and NMR/MS Microfraction Data to Deconvolute Bioactive Compounds in Mixtures Bertrand, Samuel Azzollini, Antonio Nievergelt, Andreas Boccard, Julien Rudaz, Serge Cuendet, Muriel Wolfender, Jean-Luc Molecules Article Recent approaches in natural product (NP) research are leading toward the discovery of bioactive chemical entities at the microgram level. In comparison to classical large scale bioassay-guided fractionation, the use of LC-MS metabolite profiling in combination with microfractionation for both bioactivity profiling and NMR analysis, allows the identification of bioactive compounds at a very early stage. In that context, this study aims to assess the potential of statistic correlation analysis to enable unambiguous identification of features related to bioactive compounds in mixtures, without the need for complete isolation. For that purpose, a mixture of NPs was microfractionated by rapid small-scale semi-preparative HPLC for proof-of-concept. UHPLC-ESI-TOFMS profiles, micro-flow CapNMR spectra and a cancer chemopreventive assay carried out on every microfraction were analysed by statistical correlations. MDPI 2016-02-24 /pmc/articles/PMC6274519/ /pubmed/26927035 http://dx.doi.org/10.3390/molecules21030259 Text en © 2016 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons by Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Bertrand, Samuel
Azzollini, Antonio
Nievergelt, Andreas
Boccard, Julien
Rudaz, Serge
Cuendet, Muriel
Wolfender, Jean-Luc
Statistical Correlations between HPLC Activity-Based Profiling Results and NMR/MS Microfraction Data to Deconvolute Bioactive Compounds in Mixtures
title Statistical Correlations between HPLC Activity-Based Profiling Results and NMR/MS Microfraction Data to Deconvolute Bioactive Compounds in Mixtures
title_full Statistical Correlations between HPLC Activity-Based Profiling Results and NMR/MS Microfraction Data to Deconvolute Bioactive Compounds in Mixtures
title_fullStr Statistical Correlations between HPLC Activity-Based Profiling Results and NMR/MS Microfraction Data to Deconvolute Bioactive Compounds in Mixtures
title_full_unstemmed Statistical Correlations between HPLC Activity-Based Profiling Results and NMR/MS Microfraction Data to Deconvolute Bioactive Compounds in Mixtures
title_short Statistical Correlations between HPLC Activity-Based Profiling Results and NMR/MS Microfraction Data to Deconvolute Bioactive Compounds in Mixtures
title_sort statistical correlations between hplc activity-based profiling results and nmr/ms microfraction data to deconvolute bioactive compounds in mixtures
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274519/
https://www.ncbi.nlm.nih.gov/pubmed/26927035
http://dx.doi.org/10.3390/molecules21030259
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