title: Statistical Correlations between HPLC Activity-Based Profiling Results and NMR/MS Microfraction Data to Deconvolute Bioactive Compounds in Mixtures.
abstract: 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.
authors.affiliation: School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Quai Ernest-Ansermet 30, CH-1211 Geneva 4, Switzerland. Samuel.bertrand@univ-nantes.fr.|Groupe Mer, Molécules, Santé-EA 2160, UFR des Sciences Pharmaceutiques et Biologiques, Université de Nantes, 9 Rue Bias, BP 53508, F-44035 Nantes, France. Samuel.bertrand@univ-nantes.fr.
authors.forename: Samuel
authors.initials: S
authors.lastname: Bertrand
authors.affiliation: School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Quai Ernest-Ansermet 30, CH-1211 Geneva 4, Switzerland. Antonio.Azzollini@unige.ch.
authors.forename: Antonio
authors.initials: A
authors.lastname: Azzollini
authors.affiliation: School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Quai Ernest-Ansermet 30, CH-1211 Geneva 4, Switzerland. andreas.nievergelt@gmail.com.
authors.forename: Andreas
authors.initials: A
authors.lastname: Nievergelt
authors.affiliation: School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Quai Ernest-Ansermet 30, CH-1211 Geneva 4, Switzerland. Julien.Boccard@unige.ch.
authors.forename: Julien
authors.initials: J
authors.lastname: Boccard
authors.affiliation: School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Quai Ernest-Ansermet 30, CH-1211 Geneva 4, Switzerland. Serge.Rudaz@unige.ch.
authors.forename: Serge
authors.initials: S
authors.lastname: Rudaz
authors.affiliation: School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Quai Ernest-Ansermet 30, CH-1211 Geneva 4, Switzerland. Muriel.Cuendet@unige.ch.
authors.forename: Muriel
authors.initials: M
authors.lastname: Cuendet
authors.affiliation: School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Quai Ernest-Ansermet 30, CH-1211 Geneva 4, Switzerland. Jean-Luc.Wolfender@unige.ch.
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Wolfender
mesh_terms: D016588:Anticarcinogenic Agents / Q000737:chemistry / Q000302:isolation & purification*; D001688:Biological Products / Q000737:chemistry; D002396:Catechols / Q000737:chemistry / Q000302:isolation & purification*; D005591:Chemical Fractionation / Q000295:instrumentation / Q000379:methods*; D002851:Chromatography, High Pressure Liquid; D045424:Complex Mixtures / Q000737:chemistry*; D055808:Drug Discovery; D005163:Factor Analysis, Statistical; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D055442:Metabolome; D016660:NAD(P)H Dehydrogenase (Quinone) / Q000737:chemistry; D009285:Naphthoquinones / Q000737:chemistry / Q000302:isolation & purification*; D012717:Sesquiterpenes / Q000737:chemistry / Q000302:isolation & purification*; D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization
chemical_list: D016588:Anticarcinogenic Agents; D001688:Biological Products; D002396:Catechols; D045424:Complex Mixtures; D009285:Naphthoquinones; D012717:Sesquiterpenes; D016660:NAD(P)H Dehydrogenase (Quinone)
keywords: biological profiling; correlation analysis; metabolomics; microfractionation; quinone reductase induction