Electron attachment to isolated and microhydrated favipiravir

0547349 - ÚFCH JH 2022 RIV GB eng J - Článek v odborném periodiku
Sedmidubská, Barbora - Luxford, Thomas Frederick Murray - Kočišek, Jaroslav
Electron attachment to isolated and microhydrated favipiravir.
Physical Chemistry Chemical Physics. Roč. 23, č. 38 (2021), s. 21501-21511. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR(CZ) GA19-01159S
Institucionální podpora: RVO:61388955
Klíčová slova: low-energy electrons * cross-sections * rydberg states * dna * uracil * radiosensitizer * fragmentation * spectroscopy * thermochemistry * mechanisms
Obor OECD: Physical chemistry
Impakt faktor: 3.945, rok: 2021
Způsob publikování: Omezený přístup

Electron attachment and its equivalent in complex environments, single-electron reduction, are important in many biological processes. Here, we experimentally study the electron attachment to favipiravir, a well-known antiviral agent. Electron attachment spectroscopy is used to explore the energetics of associative (AEA) and dissociative (DEA) electron attachment to isolated favipiravir. AEA dominates the interaction and the yields of the fragment anions after DEA are an order of magnitude lower than that of the parent anion. DEA primary proceeds via decomposition of the CONH2 functional group, which is supported by reaction threshold calculations using ab initio methods. Mass spectrometry of small favipiravir-water clusters demonstrates that a lot of energy is transferred to the solvent upon electron attachment. The energy gained upon electron attachment, and the high stability of the parent anion were previously suggested as important properties for the action of several electron-affinic radiosensitizers. If any of these mechanisms cause synergism in chemo-radiation therapy, favipiravir could be repurposed as a radiosensitizer.
Trvalý link: http://hdl.handle.net/11104/0323592