Guanine and guanosine derivatives have long been in use as anticancer drugs and recently have been proposed also as photosensitizers in photodynamic therapy. By means of density functional theory and its time-dependent formulation, the potential power as UVA chemotherapeutic agents has been investigated computing the photophysical properties (absorption spectra, excitation energies, and spin-orbit matrix elements) of sulfur, selenium, and tellurium-substituted deoxyguanosines. Different pathways for the population of the lowest triplet state have been considered. Results show that all the examined systems have the lowest triplet state lying above the energy required for the production of the highly cytotoxic excited molecular oxygen 1Δg and that the heavy atom effect ensures an efficient intersystem spin crossing

Pirillo, J., Mazzone, G., Russo, N., Bertini, L. (2017). Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57(2), 234-242 [10.1021/acs.jcim.6b00486].

Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents

BERTINI, LUCA
Ultimo
2017

Abstract

Guanine and guanosine derivatives have long been in use as anticancer drugs and recently have been proposed also as photosensitizers in photodynamic therapy. By means of density functional theory and its time-dependent formulation, the potential power as UVA chemotherapeutic agents has been investigated computing the photophysical properties (absorption spectra, excitation energies, and spin-orbit matrix elements) of sulfur, selenium, and tellurium-substituted deoxyguanosines. Different pathways for the population of the lowest triplet state have been considered. Results show that all the examined systems have the lowest triplet state lying above the energy required for the production of the highly cytotoxic excited molecular oxygen 1Δg and that the heavy atom effect ensures an efficient intersystem spin crossing
Articolo in rivista - Articolo scientifico
Chemistry (all); Chemical Engineering (all); Computer Science Applications1707 Computer Vision and Pattern Recognition; Library and Information Sciences
English
2017
57
2
234
242
reserved
Pirillo, J., Mazzone, G., Russo, N., Bertini, L. (2017). Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines: Insight into Their Ability To Act as Chemotherapeutic Agents. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57(2), 234-242 [10.1021/acs.jcim.6b00486].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/158867
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