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Studying the excited electronic states of guanine rich DNA quadruples by quantum mechanical methods: main achievements and perspectives

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Abstract

The main insights into the photoactivated dynamics of guanine quadruplexes (G4s) recently provided by quantum mechanical computations are concisely reviewed here. The experimental steady state absorption and circular dichroism spectra of different topologies can be reproduced and assigned. After light absorption from excited states delocalized over multiple bases, the most important decay pathways involve localization of the excitation over a single base or on two stacked guanines, excimers with different degrees of charge transfer character. Two main photochemical reactions are discussed. One involves the photodimerization of two stacked guanine bases on the ‘neutral’ excimer path. The other, ionization of guanine, which triggers deprotonation of the resulting cation to form (G-H2)• and (G-H1)• radicals. Both the static and dynamical properties of G4 excited states are ruled by their topology and modulated by the inner coordinated metal ions.

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Authors and Affiliations

  1. Departamento de Química, Facultad de Ciencias, Modulo 13 Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC Cantoblanco, Madrid, 28049, Spain

    Lara Martínez-Fernández

  2. IADCHEM, Institute for Advanced Research in Chemistry, Universidad Autónoma de Madrid, Cantoblanco, Madrid, 28049, Spain

    Lara Martínez-Fernández

  3. Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, Napoli, I-80134, Italy

    Luciana Esposito & Roberto Improta

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  1. Lara Martínez-Fernández
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  2. Luciana Esposito
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  3. Roberto Improta
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Correspondence to Roberto Improta.

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Martínez-Fernández, L., Esposito, L. & Improta, R. Studying the excited electronic states of guanine rich DNA quadruples by quantum mechanical methods: main achievements and perspectives. Photochem Photobiol Sci 19, 436–444 (2020). https://doi.org/10.1039/d0pp00065e

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