Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics.

Autor: Svensson PHW; Department of Physics and Astronomy, University of Uppsala, SE-75120 Uppsala, Sweden. pamela.svensson@physics.uu.se., Schwob L; Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany., Grånäs O; Department of Physics and Astronomy, University of Uppsala, SE-75120 Uppsala, Sweden. pamela.svensson@physics.uu.se., Unger I; Department of Physics and Astronomy, University of Uppsala, SE-75120 Uppsala, Sweden. pamela.svensson@physics.uu.se., Björneholm O; Department of Physics and Astronomy, University of Uppsala, SE-75120 Uppsala, Sweden. pamela.svensson@physics.uu.se., Timneanu N; Department of Physics and Astronomy, University of Uppsala, SE-75120 Uppsala, Sweden. pamela.svensson@physics.uu.se., Lindblad R; Department of Physics and Astronomy, University of Uppsala, SE-75120 Uppsala, Sweden. pamela.svensson@physics.uu.se., Vieli AL; Department of Physics and Astronomy, University of Uppsala, SE-75120 Uppsala, Sweden. pamela.svensson@physics.uu.se., Zamudio-Bayer V; Abteilung für Hochempfindliche Röntgenspektroskopie, Helmholtz Zentrum Berlin für Materialien und Energie, 12489 Berlin-Adlershof, Germany., Timm M; Abteilung für Hochempfindliche Röntgenspektroskopie, Helmholtz Zentrum Berlin für Materialien und Energie, 12489 Berlin-Adlershof, Germany., Hirsch K; Abteilung für Hochempfindliche Röntgenspektroskopie, Helmholtz Zentrum Berlin für Materialien und Energie, 12489 Berlin-Adlershof, Germany., Caleman C; Department of Physics and Astronomy, University of Uppsala, SE-75120 Uppsala, Sweden. pamela.svensson@physics.uu.se.; Center for Free-Electron Laser Science, DESY, DE-22607 Hamburg, Germany., Berholts M; Institute of Physics, University of Tartu, W. Ostwald 1, EST-50411, Tartu, Estonia. marta.berholts@gmail.com.
Jazyk: angličtina
Zdroj: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Jan 03; Vol. 26 (2), pp. 770-779. Date of Electronic Publication: 2024 Jan 03.
DOI: 10.1039/d3cp03800a
Abstrakt: The present study investigates the photofragmentation behavior of iodine-enhanced nitroimidazole-based radiosensitizer model compounds in their protonated form using near-edge X-ray absorption mass spectrometry and quantum mechanical calculations. These molecules possess dual functionality: improved photoabsorption capabilities and the ability to generate species that are relevant to cancer sensitization upon photofragmentation. Four samples were investigated by scanning the generated fragments in the energy regions around C 1s, N 1s, O 1s, and I 3d-edges with a particular focus on NO 2 + production. The experimental summed ion yield spectra are explained using the theoretical near-edge X-ray absorption fine structure spectrum based on density functional theory. Born-Oppenheimer-based molecular dynamics simulations were performed to investigate the fragmentation processes.
Databáze: MEDLINE