Using Metabolomics as a tool to enhance natural products drug discovery

Edrada-Ebel, Ruangelie

Raheem, Dotsha

Tawfike, Ahmed

Thoss, Vera

Name not available

Metabolomics and dereplication study of the British bluebell

University of Strathclyde Institutional Repository

Strathprints Institutional RepositoryTawfike, Ahmed and Raheem, Dotsha and Thoss, Vera and Edrada-Ebel, Ruangelie (2015) Metabolomics and dereplication study of the British bluebell. In: HPLC 2015, 2015-06-21 - 2015-06-25, Switzerland. , This version is available at http://strathprints.strath.ac.uk/56998/Strathprints is  designed  to  allow  users  to  access  the  research  output  of  the  University  of Strathclyde. Unless otherwise explicitly stated on the manuscript, Copyright © and Moral Rights for the papers on this site are retained by the individual authors and/or other copyright owners. Please check the manuscript for details of any other licences that may have been applied. You may  not  engage  in  further  distribution  of  the  material  for  any  profitmaking  activities  or  any commercial gain. You may freely distribute both the url (http://strathprints.strath.ac.uk/) and the content of this paper for research or private study, educational, or not-for-profit purposes without prior permission or charge. Any  correspondence  concerning  this  service  should  be  sent  to  Strathprints  administrator: strathprints@strath.ac.ukPSB-META-05 / Metabolomics and dereplication study of the British Bluebell  Ahmed Tawfike 1 , Dotsha Raheem 2 , Vera Thoss 2 , Ruangelie Edrada-Ebel 3  1 School of Chemistry, Bangor University, 2 Bangor University, 3 Strathclyde University   Introduction  Metabolomics is the technology designed to provide general qualitative and quantitative profile of metabolites in organisms exposed to different conditions. Metabolomics is applied in many aspects of natural drug discoveries, particularly in bioactivity screening to improve dereplication and identification procedures. Fast dereplication of known compounds and identification of lead bioactive metabolites is important in the primary stages of metabolomics profiling prior to an intensive isolation work.   Methods  Two levels of metabolomics were used in this study. First was metabolites fingerprinting which aimed for rapid classification of samples by comparing the metabolites patterns or fingerprints. Second was metabolites profiling and dereplication study for the secondary metabolites related to a specific pathway in order to individually identify and quantify these metabolites.   Results  British Bluebell was collected at different times of the year, extracted and subjected to HR-MS and NMR analysis. NMR data were used to compare the metabolites pattern between the extracts. Metabolomic profiling and dereplication studies, using HR-MS were done for different extracts in order to highlight the seasonal variation in production of secondary metabolites. Dereplication studies were accomplished by utilizing the MZmine 2.10 software with aid of DNP databases. Multivariate data analysis was employed by using PCA in order to classify samples into groups, trends and outliers, which maximize the information, can be obtained from spectral data. OPLS-DA was used to correlate the chemical profile with tested biological activity. Metabolomics has been shown to be a powerful tool in highlighting the seasonal variation in the metabolites produced by the British BlueBell.[1, 2, 3, 4]   1. Tawfike, A. F.; Viegelmann, C.; Edrada-Ebel, R., Metabolomics and dereplication strategies in natural products. Methods Mol. Biol. (N. Y., NY, U. S.) 2013, 1055, 227-244.  2. Wolfender, J.-L.; Marti, G.; Thomas, A.; Bertrand, S., Current approaches and challenges for the metabolite profiling of complex natural extracts. Journal of Chromatography A 2015, 1382 (0), 136-164.  3. Yuliana, N. D.; Khatib, A.; Choi, Y. H.; Verpoorte, R., Metabolomic for bioactivity assessment of natural products. Phytother. Res. 2011, 25, 157-169.  4. Hall, R. D., Plant metabolomics: from holistic hope, to hype, to hot topic. New Phytol. 2006, 169, 453-468.   Novel Aspect  Using Metabolomics as a tool to enhance natural products drug discovery   Keywords  Metabolomics, Dereplication, Profiling, Bluebell, metabolites fingerprinting, multivariate data analysis 

http://strathprints.strath.ac.uk/56998/2/Tawfike_etal_HPLC_2015_Metabolomics_and_dereplication_study_of_the_British.pdf

Metabolomics and dereplication study of the British bluebell

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