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The computational study has been performed considering the relative amount of neutral and ionic forms of each compound in water, with the variation of pH. The occurrence of both Type I and Type II photoreactions has been explored computing the absorption properties of each species, the spin\u2010orbit coupling constants (SOC), the vertical ionization potentials and the vertical electron affinities. The most plausible deactivation channels leading to the population of excited triplet states have been proposed. Our data indicate Emodin as more active than Dermocybin in antimicrobial photodynamic therapy throughout the Type II mechanism. Our data support a dual TypeI\/II activity of the monomeric anthraquinones Emodin and Dermccybin in water, in all the considered protonation states.<\/jats:p>","DOI":"10.1002\/jcc.27326","type":"journal-article","created":{"date-parts":[[2024,2,14]],"date-time":"2024-02-14T07:50:02Z","timestamp":1707897002000},"page":"1254-1260","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["On the antibacterial photodynamic inactivation mechanism of <scp>Emodin and Dermocybin<\/scp> natural photosensitizers: A theoretical investigation"],"prefix":"10.1002","volume":"45","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8832-7387","authenticated-orcid":false,"given":"Alessandra Gilda","family":"Ritacca","sequence":"first","affiliation":[{"name":"Department of Life and Environmental Sciences Polytechnic University of Marche  Ancona Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9140-6246","authenticated-orcid":false,"given":"Mario","family":"Prejan\u00f2","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie Chimiche Universit\u00e0 della Calabria  Rende 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":"Dipartimento di Chimica e Tecnologie Chimiche Universit\u00e0 della Calabria  Rende Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2386-9078","authenticated-orcid":false,"given":"Tiziana","family":"Marino","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie Chimiche Universit\u00e0 della Calabria  Rende Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marirosa","family":"Toscano","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Tecnologie Chimiche Universit\u00e0 della Calabria  Rende 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":"Dipartimento di Chimica e Tecnologie Chimiche Universit\u00e0 della Calabria  Rende Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,2,13]]},"reference":[{"key":"e_1_2_6_2_1","unstructured":"WHO Global priority list of antibiotic resistant bacteria to guide research discovery and development of new antibiotics.2017https:\/\/www.who.int\/medicines\/publications\/WHO-PPL-Short_Summary_25Feb-ET_NM_WHO.pdf. 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