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 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.
['Bertrand|Samuel|S|', 'Azzollini|Antonio|A|', 'Nievergelt|Andreas|A|', 'Boccard|Julien|J|', 'Rudaz|Serge|S|', 'Cuendet|Muriel|M|', 'Wolfender|Jean-Luc|JL|']
D016588:Anticarcinogenic Agents D001688:Biological Products D002396:Catechols D005591:Chemical Fractionation D002851:Chromatography, High Pressure Liquid D045424:Complex Mixtures D055808:Drug Discovery D005163:Factor Analysis, Statistical D006801:Humans D009682:Magnetic Resonance Spectroscopy D055442:Metabolome D016660:NAD(P)H Dehydrogenase (Quinone) D009285:Naphthoquinones D012717:Sesquiterpenes D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization
microfractionation correlation analysis biological profiling metabolomics quinone reductase induction