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.