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The Contribution of Theoretical Chemistry to the Drug Design in Photodynamic Therapy

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Photosensitizers in Medicine, Environment, and Security

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Abstract

The possibility to design new photosensitizers active in photodynamic therapy starting from computed chemical physics electronic and geometrical properties by using the density functional theory is presented. In particular, we were concerned with the porphyrin-like systems able to activate the singlet O2 excited state (Type II reactions). The investigated properties include the energy gap between ground and excited states with different spin multiplicities (Singlet-Triplet) and the electronic excitation energies (Q band of the UV-Vis spectra).

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Acknowledgements

Financial support from the Università della Calabria and MIUR (PRIN 2008F5A3AF_005) is gratefully acknowledged.

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Authors and Affiliations

  1. Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni, Parallele e Distribuite-Centro d’Eccellenza MIUR, Universita’ della Calabria, I-87030, Arcavacata di Rende (CS), Italy

    Angelo D. Quartarolo & Emilia Sicilia

  2. Dipartimento di Chimica, Università della Calabria, Via P. Bucci cubo 14c, I-87036, Rende, Italy

    Nino Russo

  3. Laboratoire d’Electrochimie, Chimie des Interfaces et Modélisation pour l’Energie, CNRS UMR 7575, Ecole Nationale Supérieure de Chimie de Paris – Chimie Paristech, 11 rue P. et M. Curie, F-75231, Paris Cedex 05, France

    Carlo Adamo

Authors
  1. Angelo D. Quartarolo
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  2. Nino Russo
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  3. Emilia Sicilia
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  4. Carlo Adamo
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Corresponding author

Correspondence to Nino Russo .

Editor information

Editors and Affiliations

  1. Dept. Chemistry, Rhodes University, Grahamstown, 6140, South Africa

    Tebello Nyokong

  2. Dept. Chemistry, Gebze Institute of Technology, Gebze, Kocaeli, Turkey

    Vefa Ahsen

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Quartarolo, A.D., Russo, N., Sicilia, E., Adamo, C. (2011). The Contribution of Theoretical Chemistry to the Drug Design in Photodynamic Therapy. In: Nyokong, T., Ahsen, V. (eds) Photosensitizers in Medicine, Environment, and Security. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-3872-2_3

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