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However, the unexpected role of biotin in triggering Type I photoreactions, has not been yet established. We herein provide a thorough multiscale investigation of the effect of biotinylation on a fluorescein\u2010based photosensitizer (\n                    <jats:bold>1\u00a0<\/jats:bold>\n                    vs\n                    <jats:bold>1\u2010biotin<\/jats:bold>\n                    ), investigating whether the two\u2010component conjugate is able to contribute to synergistic Type I\/Type II photoreactivity. Membrane\u2010interaction studies show that the two agents exhibit a different behavior within the cell membrane despite both spontaneously permeate it even in the absence of biotin receptors. Remarkably, the presence of biotin promotes local accumulation of the dye inside the membrane not observed for the not\u2010functionalized photosensitizer, increasing local bioavailability. Our QM results show that the major effect on the ability to afford Type I\u2010PDT, comes from the different response to the typical acidic tumor microenvironment shown by the biotinylated\n                    <jats:italic>vs<\/jats:italic>\n                    not\u2010substituted compound. To the best of our knowledge, this is the first time that the positive effects of such functionalization have been linked with i) an increased membrane accumulation in absence of specific receptors, ii) a different acid\u2010base equilibrium influenced by its presence.\n                  <\/jats:p>","DOI":"10.1002\/chem.71351","type":"journal-article","created":{"date-parts":[[2026,7,6]],"date-time":"2026-07-06T15:22:26Z","timestamp":1783351346000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Effects of Biotin on a Fluorescein\u2010Based Photosensitizer Revealed by Multiscale Computational Modeling"],"prefix":"10.1002","volume":"32","author":[{"given":"Valeria","family":"Butera","sequence":"first","affiliation":[{"name":"Department of Biological Chemical and Pharmaceutical Sciences and Technologies (STeBiCeF) University of Palermo  Palermo Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alessandra Gilda","family":"Ritacca","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies University of Calabria  Rende (CS) Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Giampaolo","family":"Barone","sequence":"additional","affiliation":[{"name":"Department of Biological Chemical and Pharmaceutical Sciences and Technologies (STeBiCeF) University of Palermo  Palermo Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3826-3386","authenticated-orcid":false,"given":"Nino","family":"Russo","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies University of Calabria  Rende (CS) Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9925-7233","authenticated-orcid":false,"given":"Marta Erminia","family":"Alberto","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Technologies University of Calabria  Rende (CS) Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,7,6]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrc1071"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr900300p"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CS00594F"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr900236h"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41571-020-0410-2"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1572-1000(05)00060-8"},{"key":"e_1_2_8_8_1","first-page":"25","article-title":"Photodynamic Therapy in Cancer Treatment\u2014An Update Review","volume":"5","author":"Dos Santos A. 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