Charlotte Simmler

Chargée de Recherche CNRS

PNG - 330.8 ko


Equipe 5 DFME
Diversité et Fonctionnement des Molécules aux Ecosystèmes

Institut Méditerranéen de Biodiversité et d’Ecologie marine et continentale
IMBE UMR7263, CNRS, IRD 237, Aix Marseille Université, Avignon Université

Station Marine d’Endoume
Rue de la Batterie des Lions
13007 Marseille, France


Brief Itinerary of a pharmacognost


I am licensed pharmacist with a doctoral degree in Pharmacognosy obtained in 2010 at the University of Strasbourg.

From 2011-2019, I worked at the University of Illinois at Chicago first as a post-doctoral associate in the botanical center for dietary supplement research, then as a research assistant professor in the Center for Natural Product Technologies (CENAPT), and in the Institute for Tuberculosis Research (ITR).

In 2019, I have been hired as a CNRS scientist, natural product chemist, to develop projects at the interface between chemical ecology and drug discovery with the valorisation of biological properties of molecules produced by diverse organisms (e.g. plants, microorganisms, other marine organisms) with an emphasis on marine sponges.

JPEG - 2.5 Mo

Current Project

Together with my DFME colleagues at the marine station, I am working on innovative methods to capture, concentrate and characterize metabolites released by marine organisms, notably sponges, in the seawater.

Check out the SESAM project here

Scientific Itinerary

Key words

Pharmacognosy, multi-modal characterisation of natural products, analytical chemistry, structure determination, Metabolomics, (q)NMR analyses, Countercurrent Chromatography (CPC)

2007-2010 PhD student
Working on Vanda (Orchidacea)

Advisor Annelise Lobstein (UMR CNRS 7200) at Strasbourg University. CIFRE fellowship with LVMH-research

My project was dedicated to the phytochemical and biological investigations of Vanda coerulea Girff ex. Lindl and Vanda teres (Roxb) lindl (Orchidaceae). The project involved the isolation and structural characterization of major compounds ( e.g. stilbenoids) present in the stem extracts, as well as the evaluation of their anti-inflammatory and anti-ageing properties in cell-based in vitro assays.

2011-2015 Post-doctoral Associate
Working on Licorice (Glycyrrhiza)

Center for Botanical Dietary Supplements Research :
My research involved a thorough characterization of licorice botanicals (Glycyrrhiza species) through the development of innovative phytochemical methods with the implementations of quantitative NMR, countercurrent chromatography and DNA barcoding. I worked together with biologists to prepare chemically defined licorice extracts for estrogenic bioassays, and to identify bioactive metabolites (e.g. characteristic flavanones and chalcones most often prenylated).

2015-2019 Research Assistant Prof.
Working on diverse Plants and on Microorganisms

CENAPT (Director Guido F. Pauli) :
My research involved the preparation of chemical knock-out extracts by selectively removing target compounds to study the impact of complex matrices on the activities measured with single compound. For that purpose, we used countercurrent chromatography.

In line with this research, we recently proposed a method to remove chlorophylls from botanical extracts. Check it out here :

Other activities performed in collaboration :
- Multi-modal characterisation of plant materials used for bioassays
- NMR and MS analysis to confirm the identity, purity but also the stability of compounds tested in bioassays

Since 2016, I actively participate in the diffusion of raw NMR data to promote transparency and facilitate future compound identification. Check the guidelines in collaboration with Harvard Dataverse here :

Institute for Tuberculosis Research (Director Scott G. Franzblau) :
I worked on a process dedicated to the exploration of minor and potentially novel specialized metabolites produced by genetically characterized Streptomyces. I consolidated my knowledge on liquid and solid-based fermentation of Actinomycetes, and on the assays used to determine the anti-mycobacterial properties of purified compounds and extracts.

This last research project reinforced my interest in studying anti-microbial metabolites produced within a symbiotic system. Sponges are a perfect example of such symbiosis.

I am deeply thankful to the great advisors, mentors and colleagues I met, with whom I worked and continue to collaborate.


Professional Experience

Oct 2019 : CNRS Research Officer

Mediterranean Institute of Terrestrial and Marine Biodiversity and Ecology (IMBE, UMR 7263). Research group : Diversity and Functioning from Molecules to Ecosystems (DFME). Marseille, France.

Oct 2019 : Adjunct Faculty at UIC

Pharmacognosy Institute, College of Pharmacy, University of Illinois at Chicago (UIC), USA.

Sep 2015/June 2019 : Research Assistant Professor

Center for Natural Product Technologies (CENAPT) and Institute for Tuberculosis Research (ITR) Department of Medicinal Chemistry and Pharmacognosy University of Illinois at Chicago (UIC), USA.

Jan 2011/Sep 2015 : Post-doctoral Research Associate

UIC/NIH Botanical Center for Dietary Supplements, Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago (UIC), USA.

October 2007/2010 : PhD. in Pharmacognosy

CIFRE LVMH-research/Guerlain
Laboratory of Pharmacognosy and Bioactive Natural Substances, UMR-CNRS 7200, Faculty of Pharmacy, Strasbourg University, France.

2013/2018 : Lecturer for Undergraduate, Graduate and PharmD students

University of Illinois at Chicago (UIC), College of Pharmacy, USA

Topics :

  • What is Pharmacognosy nowadays
  • Infectious diseases due to HACEK organisms
  • Adsorption & Countercurrent Chromatography

Education and Trainings

2005/2006 : Master of Science degree on Natural Substances with Economical Interest

Strasbourg University, France.

2001/2006 : Doctor of Pharmacy degree

Faculty of Pharmacy, Strasbourg University, France

Distinction and Awards

2019 Seal of Excellence received by the H2020 Marie Skłodowska-Curie actions

Project proposal : “Multi-omics approach and imaging techniques for the identification of sponge cells involved in the production and expulsion of bioactive metabolites towards the formation of the sponge exo-metabolome

2010 FRC (Chemical Research Foundation) prize for scientific communications

Antioxidant phenanthrenes from Vanda coerulea stem inhibit PGE-2 production from epidermal keratinocytes”. Illkirch Campus Days (JCI).

2010 Student Poster Award

Simmler C, Bonté F, André P, Lobstein A. “ Antioxidant stilbenoids from stems of Vanda coerulea reduce PGE-2 production on irradiated HaCaT cells thanks to COX-2 inhibition” presented at the 51th Annual Meeting of the American Society of Pharmacognosy and the Phytochemical Society of North America, St Petersburg, Florida

2005 Fellowship Grant and Awards from the Alsace region Boussole Initiative

Research project “Ethnobotanical inquiries led in the National Park of Ankarafantsika, Madagascar”.



Kim SB, Bisson J, Friesen JB, Pauli GF, Simmler CSelective Chlorophyll Removal Method to « Degreen » Botanical Extracts” 2020 accepted in Journal of Natural Products May 19. doi : 10.1021/acs.jnatprod.0c00005.

Mbachu O, Howell C, Dong H, Simmler C, Hajirahimkhan A, Chen SN, Malca Garcia G, Nikolić D, Pauli GF, Dietz BM, Bolton JL “Comparative SAR study on estrogen receptor α/β of (iso)flavonoids : importance of prenylation, C-ring (un)saturation, and hydroxyl substituents on ER activity.” 2020 in revision for Journal of Agricultural Food Chemistry

Choules MP, Bisson J, Simmler C, McAlpine JJ, Giancaspro G, Bzhelyansky A. Niemtiz M., Pauli GF. “NMR Reveals an Unexpected Component in Custom Synthetic Peptides” Journal of Pharmaceutical and Biomedical Analysis, 2020, 178:112915


Yung Mei,* Simmler C,* Ribnicky D, Pauli GF, Floyd E “Knock-out extract helps decipher the contributions of 4-O-methyldavidigenin in Artemisa dracunculus effects on glucose homeostasis in vitro and in vivo” Journal of Natural Products, 2019, 82(12):3321-3329. *Co-first authors

Fang JB, Nikolić D, Lankin DC, Simmler C, Chen SN, Ramos Alvarenga RF, Liu Y, Pauli GF, van Breemen RB. “Formation of 2R- and 2S-8-Prenylnaringenin Glucuronides by Human UDP-Glucuronosyltransferases” Journal of Agricultural and Food Chemistry, 2019, 67(42):11650-11656.


Wang S, Dunlap TL, Huang L, Liu Y, Simmler C, Lantvit DD, Crosby J, Howell CE, Dong H, Chen SN, Pauli GF, van Breemen RB, Dietz BM, Bolton JL “Evidence for Chemopreventive and Resilience Activity of Licorice : Glycyrrhiza glabra and G. inflata extracts Modulate Estrogen Metabolism in ACI Rats”. Cancer Prevention Research 2018, canprevres-0178

McAlpine JB, Chen SN, + 67 authors, Simmler C, Lankin DC, Bisson J, Pauli GF. “The Value of Universally Available Raw NMR Data for Transparency, Reproducibility, and Integrity in Natural Product Research”. Natural Product Reports 2018

Also check this documentation/guide for NMR data sharing.

Hajirahimkhan A*, Mbachu O*, Simmler C, Ellis SG, Dong H, Nikolić D, Lankin DC, Van Breemen RB, Chen SN, Pauli GF, Dietz BM, Bolton JL “Estrogen Receptor (ER) Subtype Selectivity Identifies 8-Prenylapigenin as an ERβ Agonist from Glycyrrhiza inflata and Highlights the Importance of Chemical and Biological Authentication”. Journal of Natural Product. 2018 :81(4):966-975. *co-first authors


Simmler C, Graham JG, Chen SN, Pauli GF “Integrated Analytical Assets Aid Botanical Authenticity and Adulteration Management”. Fitoterapia. 2017, 121:6-15.

Gao W, McAlpine JB, Choules MP, Napolitano JG, Lankin DC, Simmler C, Ho NA, Lee H, Suh JW, Burton IW, Cho S, Franzblau SG, Chen SN, Pauli GF “Structural Sequencing of Oligopeptides Aided by 1H Iterative Full-Spin Analysis’’. Journal of Natural Product. 2017 :80(10) : 2630-2643.

Jaja-Chimedza A, Graf BL, Simmler C, Kim Y, Kuhn P, Pauli GF, Raskin I “Biochemical Characterization and Anti-inflammatory Properties of an Isothiocyanate-enriched Moringa (Moringa oleifera) Seed Extract”. PLoS One. 2017, 12(8) : e0182658

Li G, Simmler C, Chen L, Nikolić D, Chen SN, Pauli GF, van Breemen RB “Cytochrome P450 Inhibition by Three Licorice Species and Fourteen Licorice Constituents”. European Journal of Pharmaceutical Sciences 2017, 109:182-190

Simmler C, Lankin DC, Nikolić D, van Breemen RB, Pauli GF “Isolation and Structural Characterization of Dihydrobenzofuran Congeners of Licochalcone A”. Fitoterapia. 2017, 121:6-15.

Phansalkar RS, Simmler C, Bisson J, Chen SN, Lankin DC, McAlpine JB, Niemitz M, Pauli GF “Evolution of Quantitative Measures in NMR : Quantum Mechanical qHNMR Advances Chemical Standardization of a Red Clover (Trifolium pratense) Extract”. Journal of Natural Products 2017, 80(3) : 634-647.


Bisson J,* Simmler C,* Chen SN, Friesen JB, Lankin DC, McAlpine JB, Pauli GF “Dissemination of Original NMR Data Enhances Reproducibility and Integrity in Chemical Research”. Natural Product Reports 2016 *co-first authors

Simmler C, Kulakowski D, Lankin DC, McAlpine JB, Chen SN, Pauli GF “Holistic Analysis Enhances the Description of Metabolic Complexity in Dietary Natural Products”. Advances in Nutrition 2016, 7:179-189.


Hajirahimkhan A, Simmler C, Dong H, Lantvit DD, Li G, Chen SN, Nikolić D, Pauli GF, van Breemen RB, Dietz BM, Bolton JL “Induction of NAD(P)H:Quinone Oxidoreductase 1 (NQO1) by Glycyrrhiza Species Used for Women’s Health : Differential Effects of the Michael Acceptors Isoliquiritigenin and Licochalcone A”. Chemical Research in Toxicology 2015, 28(11) : 2130-2141.

Simmler C, Anderson JR, Gauthier L, Lankin DC, McAlpine JB, Chen SN, Pauli GF “Metabolite Profiling and Classification of DNA Authenticated Licorice Botanicals”. Journal of Natural Products 2015, 78(8):2007-2022.

Dunlap TL, Wang S, Simmler C, Chen SN, Pauli GF, Dietz BM, Bolton JL “Differential Effects of Glycyrrhiza Species on Genotoxic Estrogen Metabolism : Licochalcone A Downregulates P450 1B1, whereas Isoliquiritigenin Stimulates It”. Chemical Research in Toxicology 2015 28(8):1584-1594

Napolitano JG, Simmler C, McAlpine JB, Lankin DC, Chen SN, Pauli G “Digital NMR Profiles as Building Blocks : Assembling 1H Fingerprints of Steviol Glycosides”. Journal of Natural Products 2015, 78(4):658-65


Pauli GF, Chen SN, Simmler C, Lankin DC, Gödecke T, Jaki BU, Friesen JB, McAlpine JB, Napolitano JG “Importance of Purity Evaluation and the Potential of Quantitative 1H NMR as a Purity Assay”. Journal of Medicinal Chemistry, 2014, 57(22):9220-31.

Simmler C, Nikolić D, Lankin DC, Yu Y, Friesen JB, van Breemen RB, Lecomte A, Le Quémener C, Audo G, Pauli GF “Orthogonal Analysis Underscores the Relevance of Primary and Secondary Metabolites in Licorice”. Journal of Natural Products, 2014, 77 (8) : 1806–16.

Ramos Alvarenga RF, Friesen JB, Nikolić D, Simmler C, Napolitano JG, van Breemen R, Lankin DC, McAlpine JB, Pauli GF, Chen SN “K-targeted Metabolomic Analysis Extends Chemical Subtraction to DESIGNER Extracts : Selective Depletion of Extracts of Hops (Humulus lupulus)”. Journal of Natural Products, 2014 77(12):2595-604.

Simmler C, Napolitano GJ, McAlpine JB, Chen SN, Pauli GF “Universal Quantitative NMR Analysis of Complex Natural Samples.” Current Opinion in Biotechnology, 2014, 25 : 51-59.

Simmler C, Jones T, Anderson JR, Nikolić D, van Breemen RB, Soejarto DD, Chen SN, Pauli GF “Species-Specific Standardization of Licorice by Metabolomic Profiling of Flavanones and Chalcones.” Phytochemical Analysis, 2014, 25(4):378-88.

Elkington BG, Sydara K, Newsome A, Hwang CH, Lankin DC, Simmler C, Napolitano JG, Ree R, Graham JG, Gyllenhaal C, Bouamanivong S, Souliya O, Pauli GF, Franzblau SG, Soejarto DD “New Finding of an anti-TB Compound in the Genus Marsypopetalum (Annonaceae) from a Traditional Herbal Remedy of Laos”. Journal of Ethnopharmacology, 2014, 151(2):903-11


Simmler C, Fronczek RF, Pauli GF, Santarsiero B “Absolute Configuration of Naturally Occurring Glabridin”. Acta Crystallographica C, 69 2013.

Simmler C, Pauli GF, Chen SN “Phytochemistry and Biological Properties of Glabridin”. Fitoterapia. 2013, 90 : 160-84.

Simmler C, Hajirahimkhan A, Lankin DC, Bolton JL, Jones T, Soejarto DD, Chen SN, Pauli GF “Dynamic Residual Complexity of the Isoliquiritigenin-Liquiritigenin Interconversion During Bioassay.” Journal of Agricultural Food Chemistry. 2013, 61 (9) : 2146–2157.

Hajirahimkhan A, Simmler C, Yuan Y, Anderson JR, Chen SN, Nikolić D, Dietz BM, Pauli GF, van Breemen RB, Bolton JL “Evaluation of Estrogenic Activity of Licorice Species in Comparison with Hops used in Botanicals for Menopausal Symptoms”. PLoS One. 2013 Jul 12 ; 8(7) : e67947.


Dong SH, Nikolić D, Simmler C, Qiu F, van Breemen RB, Soejarto DD, Pauli GF, Chen SN “Diarylheptanoids from Dioscorea villosa (Wild Yam)”. Journal of Natural Product. 2012, 75(12):2168-77.


Simmler C, Antheaume C, André P, Bonté F, Lobstein A “Glucosyloxybenzyl Eucomate Derivatives from Vanda teres Stimulate Cytochrome C Oxidase”. Journal of Natural Product, 2011, 74(5):949-955.

Bonté F, Simmler C, Lobstein A, Pellicier F, Cauchard JH “Action of an extract of Vanda coerulea on the senescence of skin fibroblasts”. Annales Pharmaceutiques Francaises, 2011, 69, 177-181.


Simmler C, Antheaume C, Lobstein A “Antioxidant biomarkers from Vanda coerulea stems reduce HaCaT PGE2 Production as a Result of COX-2 Inhibition”. PLoS One. 2010 Oct 28 ; 5(10) : e13713.

Organised Workshops

Coordinated as part of the CENAPT team

Multi-Modal Botanical Identification
Basic protocol for initiating phytochemist to DNA barcoding, an additional tool for botanical identification, 2019.
Full content
Freely available data and protocol in Harvard Dataverse

How Can Countercurrent Separation help You with Your Natural Product Research ?
At the Annual Meeting of the American Society of Pharmacognosy 2018
Full Workshop content
Freely available presentations in slideshare

Applications of NMR beyond Structure Elucidation
At the Annual Meeting of the American Society of Pharmacognosy 2017
Full Workshop content
Freely available presentations in slideshare


Publication in Natural Product/Herbal Magazine :

  • Simmler C, Chen SN, Anderson J, Lankin DC, Phansalkar R, Krause E, Dietz B, Bolton JL, Nikolic D ; van Breemen RB, Pauli GF “Botanical Integrity : The Importance of the Integration of Chemical, Biological, and Botanical Analyses, and the Role of DNA Barcoding”. HerbalGram 2015 12(4).
  • Simmler C, Chen SN, Anderson J, Lankin DC, Phansalkar R, Krause E, Dietz B, Bolton JL, Nikolic D ; van Breemen RB, Pauli GF “Botanical Integrity (II) : Traditional and Modern Analytical Approaches”. HerbalGram 2016, 109:60-61.

2014-2018 Participation at the Annual Field Museum Nights, Chicago, USA

Every other year, I volunteered at the Field Museum during the Annual Museum Nights (behind the seen) with the help of Drs. Elkington and Soejarto, both Ethnobotanists at the Herbarium.

The objective was to sensibilise people on botanical biodiversity and the origin of major medicinal drugs. In 2015, we also run a dedicated stand on selected spices to explain their geographical and botanical origins, their trade, risks of adulteration, and finally their impact on human health.

2013-2018 Participation at the Annual UIC College of Pharmacy Garden Walks

Every year in Summer, Dr. Djaja D. Soejarto, Botanist and Professor Emeritus at UIC, organised a « Garden Walk » event in the medicinal plant garden nearby the College of Pharmacy in Chicago (USA). As a volunteer, I offered guided tours to the public interested in discovering what plants have to offer.

An important objective was for me to raise awareness of the importance of preserving biodiversity, particularly in a context of research on natural substances for human health and the discovery of new medicines.

At Scientific Conferences

  • Simmler C, et al. (2017) “Identity and Purity Verification of Commercial Compounds is Essential for the Accuracy of Biological Results”. Annual Meeting of the American Society of Pharmacognosy, Portland, Oregon, USA.
  • Simmler C, et al. (2016). “A Multi-Layered Approach to Botanical Authenticity Fosters Good Research Practices”. International Conference on the Sciences of Botanicals ICSB, Oxford, Mississippi, USA.
  • Simmler C, Pauli GF. (2016) Invited speaker “DNA-based Identification Enables Metabolomics-Driven Detection of Botanical Adulteration“. International Conference on Authenticity Testing of Food and Botanical Products, Taipei, Taiwan.
  • Simmler C, et al. (2016) “Spectroscopic Detection of Adulteration in Botanical Dietary Supplements : What is Licorice ?”. Pittcon, Atlanta, Georgia, USA.
  • Simmler C, Pauli GF. (2015) Invited speaker “DNA-based Identification Enables Metabolomics-Driven Detection of Botanical Adulteration”. United States Pharmacopeia, Adulteration Workshop, Rockville, Maryland, USA.
  • Simmler C, Pauli GF. (2015) Invited speaker “How to Approach a Holistic Analysis of Complex Natural Products”. Experimental Biology, American Society of Nutrition, Boston, Massachusetts, USA.
  • Simmler C, et al. (2014) “A Mass Balance Characterization of Licorice Crude Extracts by QHNMR/QQMSA and LC-UV”. Annual Meeting of the American Society of Pharmacognosy, Oxford, Mississippi, USA.
  • Simmler C, Pauli GF. (2014) “Quality meets Quantity : the Weighing of Complex Natural Products” FOODMR 2014 meeting, Cesena, Italy.
  • Simmler C. et al. (2010) “Antioxidant Phenanthrenes from Vanda coerulea Stem Inhibit PGE-2 Production from Epidermal Keratinocytes”. JCI-Illkirch Campus Days - First price for scientific communication. Presentation in line with my phD research project