Berlin 2018 – wissenschaftliches Programm
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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 Köcher1,3, Stephan Düwel1,2, Christian Hundshammer1,2, 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 pKa 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.