title: Photophysical origin of the reduced photodynamic therapy activity of temocene compared to Foscan®: insights from theory.
abstract: In order to explain the reduced photodynamic (PDT) activity of a recently proposed m-tetra (hydroxyphenyl) porphycene derivative (temocene or THPPo) in terms of singlet oxygen quantum yields compared to porphyrin analogue Foscan (m-THPC), a time dependent DFT investigation has been carried out. Computed electronic transitions, singlet-triplet energy gaps and spin-orbit coupling matrix elements (SOCME) can be related to the reduced PDT activity.
authors.affiliation: Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Cubo 14C, Via P. Bucci 87036, Arcavacata di Rende, CS, Italy. nrusso@unical.it malberto@unical.it.
authors.forename: Marta E
authors.initials: ME
authors.lastname: Alberto
authors.forename: Tiziana
authors.initials: T
authors.lastname: Marino
authors.forename: Angelo D
authors.initials: AD
authors.lastname: Quartarolo
authors.forename: Nino
authors.initials: N
authors.lastname: Russo
mesh_terms: D006801:Humans; D008652:Mesoporphyrins / Q000737:chemistry*; D009369:Neoplasms / Q000188:drug therapy; D010778:Photochemotherapy; D017319:Photosensitizing Agents / Q000737:chemistry* / Q000627:therapeutic use; D011166:Porphyrins / Q000737:chemistry*; D011789:Quantum Theory; D026082:Singlet Oxygen / Q000737:chemistry
chemical_list: D008652:Mesoporphyrins; D017319:Photosensitizing Agents; D011166:Porphyrins; C577851:temocene; D026082:Singlet Oxygen; C072269:temoporfin