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

Svensson, Pamela H W; Schwob, Lucas; Grånäs, Oscar; Unger, Isaak; Björneholm, Olle; Timneanu, Nicusor; Lindblad, Rebecka; Vieli, Anna-Lydia; Zamudio-Bayer, Vicente; Timm, Martin; Hirsch, Konstantin; Caleman, Carl; Berholts, Marta

Svensson, Pamela H W; Schwob, Lucas; Grånäs, Oscar; Unger, Isaak; Björneholm, Olle; Timneanu, Nicusor; Lindblad, Rebecka; Vieli, Anna-Lydia; Zamudio-Bayer, Vicente; Timm, Martin; Hirsch, Konstantin; Caleman, Carl; Berholts, Marta.

Afiliación

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.
Berholts M; Center for Free-Electron Laser Science, DESY, DE-22607 Hamburg, Germany.

Phys Chem Chem Phys ; 26(2): 770-779, 2024 Jan 03.

Article en En | MEDLINE | ID: mdl-37888897

RESUMEN

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 NO2+ 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.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Asunto de la revista: BIOFISICA / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: Suecia Pais de publicación: Reino Unido

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