Charlotte Simmler

Characterization and authentication of Natural Products, Metabolomics, Chemical ecology, preservation of Biodiversity, Drug Discovery in Infectious and Neglected Diseases.

• Simmler C, Lankin DC, Nikolic DS, van Breemen RB, Pauli GF. Isolation and structural characterization of dihydrobenzofuran congeners of licochalcone A.. Fitoterapia. 2017;. doi:10.1016/j.fitote.2017.06.017.

• Phansalkar RS, Simmler C, Bisson J, Chen S, 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. doi:10.1021/acs.jnatprod.6b00923.

• Bisson J, Simmler C, Chen S, Friesen JB, Lankin DC, McAlpine JB, Pauli GF. Dissemination of original NMR data enhances reproducibility and integrity in chemical research.. Natural product reports. 2016;33(9):1028-33. doi:10.1039/c6np00022c.

• Simmler C, Kulakowski D, Lankin DC, Mcalpine JB, Chen S, Pauli GF. “Holistic Analysis Enhances the Description of Metabolic Complexity in Dietary Natural Products”. Advances in Nutrition. 2016;7:179-189. doi:10.3945/​an.115.009928.

• Hajirahimkhan A, Simmler C, Dong H, Lantvit DD, Li G, Chen S, Nikolic DS, 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):2130-41. doi:10.1021/acs.chemrestox.5b00310.

• Simmler C, Anderson JR, Gauthier LL, Lankin DC, McAlpine JB, Chen S, Pauli GF. Metabolite Profiling and Classification of DNA-Authenticated Licorice Botanicals.. Journal of natural products. 2015;78(8):2007-22. doi:10.1021/acs.jnatprod.5b00342.

• Dunlap TL, Wang S, Simmler C, Chen S, 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):1584-94. doi:10.1021/acs.chemrestox.5b00157.

• Napolitano JG, Simmler C, McAlpine JB, Lankin DC, Chen S, Pauli GF. Digital NMR profiles as building blocks: assembling ¹H fingerprints of steviol glycosides.. Journal of natural products. 2015;78(4):658-65. doi:10.1021/np5008203.

• Ramos Alvarenga RF, Friesen JB, Nikolic DS, Simmler C, Napolitano JG, van Breemen RB, Lankin DC, McAlpine JB, Pauli GF, Chen S. 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. doi:10.1021/np500376g.

• Pauli GF, Chen S, 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. doi:10.1021/jm500734a.