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Electron and radical cation of sulfur-substituted thymine derivatives produced near photoionization threshold can alter and distort double-helix DNA structure

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posted on 2023-01-12, 18:26 authored by Maria YermolinaMaria Yermolina, George PapadantonakisGeorge Papadantonakis
Results from DFT calculations show that the aqueous adiabatic ionization energies for thymine, 2-thiothymine, 2,4-dithiothymine, and 4-thiothymine are 4.95, 4.99 eV, 4.94 eV and 4.81 eV, respectively. The calculated absorption spectra for the radical cations of thymine and 4-thiothymine exhibit significant red-shift and show characteristics of noncanonical structures. The calculated large aqueous adiabatic electron affinity for 2,4-dithiothymine (AEA 2.67 eV) suggests that it can be a potent radio chemotherapeutic agent in cancer treatment.

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Yermolina, M. V.Papadantonakis, G. A. (2019). Electron and radical cation of sulfur-substituted thymine derivatives produced near photoionization threshold can alter and distort double-helix DNA structure. Chemical Physics Letters, 737, 136831-. https://doi.org/10.1016/j.cplett.2019.136831

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Elsevier

Language

en

issn

0009-2614

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