@article{fdi:010070827,
  title = {{D}ereplication of natural products from complex extracts by regression analysis and molecular networking : case study of redox-active compounds from {V}iola alba subsp. dehnhardtii},
  author = {{C}hervin, {J}. and {P}erio, {P}ierre and {M}artins-{F}roment, {N}. and {P}harkeovilay, {C}. and {R}eybier, {K}. and {N}epveu, {F}. and {F}abre, {N}. and {T}alou, {T}. and {B}onzon-{P}onnet, {V}. and {M}arti, {G}.},
  editor = {},
  language = {{ENG}},
  abstract = {{I}ntroduction {I}n natural product research, bioassay-guided fractionation was previously widely employed but is now judged to be inadequate in terms of time and cost, particularly if only known compounds are ultimately isolated. {T}he development of metabolomics, along with improvements in analytical tools, allows comprehensive metabolite profiling. {T}his enables dereplication to target unknown active compounds early in the purification workflow. {O}bjectives {S}tarting from an ethanolic extract of violet leaves, this study aims to predict redox active compounds within a complex matrix through an untargeted metabolomics approach and correlation analysis. {M}ethods {R}apid fractionation of crude extracts was carried out followed by multivariate data analysis ({MVA}) of liquid chromatography-high resolution mass spectrometry ({LC}-{HRMS}) profiles. {I}n parallel, redox active properties were evaluated by the capacity of the molecules to reduce 2,2-diphenyl-1-picrylhydrazyl ({DPPH}.) and superoxide ({O}-2(.-)) radicals using {UV}-{V}is and electron spin resonance spectroscopies ({ESR}), respectively. {A} spectral similarity network (molecular networking) was used to highlight clusters involved in the observed redox activities. {R}esults {D}ereplication on {V}iola alba subsp. dehnhardtii highlighted a reproducible pool of redox active molecules. {P}olyphenols, particularly {O}-glycosylated coumarins and {C}-glycosylated flavonoids, were identified and de novo dereplicated through molecular networking. {C}onfirmatory analyses were undertaken by thin layer chromatography ({TLC})-{DPPH}-{MS} assays and nuclear magnetic resonance ({NMR}) spectra of the most active compounds. {C}onclusion {O}ur dereplication strategy allowed the screening of leaf extracts to highlight new biologically active metabolites in few steps with a limited amount of crude material and reduced time-consuming manipulations. ({LC}-{HRMS}) profiles. {I}n parallel, redox active properties were evaluated by the capacity of the molecules to reduce 2,2-diphenyl-1-picrylhydrazyl ({DPPH}.) and superoxide ({O}-2(.-)) radicals using {UV}-{V}is and electron spin resonance spectroscopies ({ESR}), respectively. {A} spectral similarity network (molecular networking) was used to highlight clusters involved in the observed redox activities. {R}esults {D}ereplication on {V}iola alba subsp. dehnhardtii highlighted a reproducible pool of redox active molecules. {P}olyphenols, particularly {O}-glycosylated coumarins and {C}-glycosylated flavonoids, were identified and de novo dereplicated through molecular networking. {C}onfirmatory analyses were undertaken by thin layer chromatography ({TLC})-{DPPH}-{MS} assays and nuclear magnetic resonance ({NMR}) spectra of the most active compounds. {C}onclusion {O}ur dereplication strategy allowed the screening of leaf extracts to highlight new biologically active metabolites in few steps with a limited amount of crude material and reduced time-consuming manipulations. {T}his approach could be applied to any kind of natural extract for the study of various biological activities.},
  keywords = {{D}ereplication ; {M}etabolomics ; {M}olecular networking ; {N}atural products ; {R}edox active properties ; {UHPLC}-{HRMS}},
  booktitle = {},
  journal = {{M}etabolomics},
  volume = {13},
  numero = {8},
  pages = {art. 96 [12 p.]},
  ISSN = {1573-3882},
  year = {2017},
  DOI = {10.1007/s11306-017-1227-6},
  URL = {https://www.documentation.ird.fr/hor/fdi:010070827},
}