{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T23:58:07Z","timestamp":1791417487719,"version":"4.3.3"},"reference-count":62,"publisher":"MDPI AG","issue":"17","license":[{"start":{"date-parts":[[2022,9,1]],"date-time":"2022-09-01T00:00:00Z","timestamp":1661990400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Ruthenium-based complexes represent a new frontier in light-mediated therapeutic strategies against cancer. Here, a density functional-theory-based computational investigation, of the photophysical properties of a conjugate BODIPY-Ru(II) complex, is presented. Such a complex was reported to be a good photosensitizer for photodynamic therapy (PDT), successfully integrating the qualities of a NIR-absorbing distyryl-BODIPY dye and a PDT-active [Ru(bpy)3]2+ moiety. Therefore, the behaviour of the conjugate BODIPY-Ru(II) complex was compared with those of the metal-free BODIPY chromophore and the Ru(II) complex. Absorptions spectra, excitation energies of both singlet and triplet states as well as spin\u2013orbit-matrix elements (SOCs) were used to rationalise the experimentally observed different activities of the three potential chromophores. The outcomes evidence a limited participation of the Ru moiety in the ISC processes that justifies the small SOCs obtained for the conjugate. A plausible explanation was provided combining the computational results with the experimental evidences.<\/jats:p>","DOI":"10.3390\/molecules27175635","type":"journal-article","created":{"date-parts":[[2022,9,2]],"date-time":"2022-09-02T00:19:01Z","timestamp":1662077941000},"page":"5635","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":16,"title":["How Computations Can Assist the Rational Design of Drugs for Photodynamic Therapy: Photosensitizing Activity Assessment of a Ru(II)-BODIPY Assembly"],"prefix":"10.3390","volume":"27","author":[{"given":"Fortuna","family":"Ponte","sequence":"first","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie Chimiche, Universit\u00e0 della Calabria, 87036 Rende, CS, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1034-5080","authenticated-orcid":false,"given":"Davide Maria","family":"Scopelliti","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie Chimiche, Universit\u00e0 della Calabria, 87036 Rende, CS, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1947-7939","authenticated-orcid":false,"given":"Nico","family":"Sanna","sequence":"additional","affiliation":[{"name":"Department for Innovation in Biology Agro-Food and Forest Systems (DIBAF), University of Tuscia, Largo dell\u2019Universit\u00e0 snc, 01100 Viterbo, VT, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5952-9927","authenticated-orcid":false,"given":"Emilia","family":"Sicilia","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie Chimiche, Universit\u00e0 della Calabria, 87036 Rende, CS, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4686-6876","authenticated-orcid":false,"given":"Gloria","family":"Mazzone","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie Chimiche, Universit\u00e0 della Calabria, 87036 Rende, CS, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,9,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2795","DOI":"10.1021\/cr900300p","article-title":"Imaging and Photodynamic Therapy: Mechanisms, Monitoring and Optimization","volume":"110","author":"Celli","year":"2010","journal-title":"Chem. 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