Abstract
We study the reactivity of misonidazole with low-energy electrons in a water environment combining experiment and theoretical modelling. The environment is modelled by sequential hydration of misonidazole clusters in vacuum. The well-defined experimental conditions enable computational modeling of the observed reactions. While the NO dissociative electron attachment channel is suppressed, as also observed previously for other molecules, the OH channel remains open. Such behavior is enabled by the high hydration energy of OH and ring formation in the neutral radical co-fragment. These observations help to understand the mechanism of bio-reductive drug action. Electron-induced formation of covalent bonds is then important not only for biological processes but may find applications also in technology.
Highlights
Low-energy electrons, which can be formed as secondary species after the interaction of radiation with living matter, are well known reactive species
We study the reactivity of misonidazole with low-energy electrons in a water environment combining experiment and theoretical modelling
The environment is modelled by sequential hydration of misonidazole clusters in vacuum
Summary
Low-energy electrons, which can be formed as secondary species after the interaction of radiation with living matter, are well known reactive species. With solvation free energies of ∼1.5 eV [5], can break the bonds if the energy gained due to electron affinity of one of the fragments is enough to overcome the dissociation barriers. This unique feature of DEA was proposed to be a key for the development of novel radiosensitizers—molecules enhancing the combined action of concurrent chemo-radiation treatment of tumors [6]. Identification of the processes importance in radiosensitization requires systematic studies of DEA to molecules with known radiosensitizing effects. An example of such a molecule is misonidazole ((RS)-1-Methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol, MISO), which is studied in the present work
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