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BP: Fachverband Biologische Physik

BP 11: Bioimaging and Biopspectroscopy I

BP 11.8: Vortrag

Dienstag, 13. März 2018, 11:45–12:00, H 1028

Theoretical simulation of biomarkers for in vivo MRI of extracellular pH — •Simone Köcher^1,3, Stephan Düwel^1,2, Christian Hundshammer^1,2, Franz Schilling², Steffen J. Glaser¹, Josef Granwehr³, and Christoph Scheurer¹ — ¹Department of Chemistry, Technische Universität München, Garching, Germany — ²Department of Nuclear Medicine, Klinikum rechts der Isar, Technische Universität München, Garching, Germany — ³IEK-9 - Fundamental Electrochemistry, Forschungszentrum Jülich, Jülich, Germany

Up to now, there are no techniques available to routinely measure extracellular pH in the clinic. Pathological deviations from the systemic pH are often caused by cancer, inflammation, infection, and other diseases. Hyperpolarized [1,5-¹³C₂]zymonic acid (ZA) was recently introduced as a novel MRI biomarker for dissolution dynamic polarization (DNP) measurements of extracellular pH with good resolution. Systematic, time-consuming, experimental screening for promising biomarker molecules can be facilitated by theoretical ab initio calculations of chemical shifts and pK_a values. We introduce a theoretical screening approach for pH-sensitive biomarkers and point out the important technical aspects. For ZA, the calculations show good accuracy in the prediction of the pH-dependent ¹³C chemical shift sufficient for a theoretical pre-screening of potential biomarker molecules.