Diaz-Uribe, CarlosRangel, DailyVallejo, WilliamValle, RogerHidago-Rosa, YoanZarate, XimenaSchott, Eduardo2024-02-012024-02-012023-06-21Biometals: an international journal on the role of metal ions in biology, biochemistry, and medicine, Vol. 36 (2023) p. 1257-1272.0966-0844 (print)1572-8773 (online)http://hdl.handle.net/20.500.12254/3606Photodynamic therapy (PDT) is a promising technique for the treatment of various diseases. In this sense, the singlet oxygen quantum yield (Φ∆) is a physical–chemical property that allows to stablish the applicability of a potential photosensitizers (PS) as a drug for PDT. In the herein report, the Φ∆ of three photosensitizers was determined: metal-free tetrahydroxyphenyl porphyrin (THPP), THPP-Zn and the THPP-V metal complexes. Their biological application was also evaluated. Therefore, the in vitro study was carried out to assess their biological activity against Escherichia coli. The metal-porphyrin complexes exhibited highest activities against the bacterial strain Escherichia coli. at the highest concentration (175 μg/mL) and show better activity than the free base ligand (salts and blank solution). Results indicated a relation between Φ∆ and the inhibitory activity against Escherichia coli, thus, whereas higher is the Φ∆, higher is the inhibitory activity. The values of the Φ∆ and the inhibitory activity follows the tendency THPP-Zn > THPP > THPP-V. Furthermore, quantum chemical calculations allowed to gain deep insight into the electronic and optical properties of THPP-Zn macrocycle, which let to verify the most probable energy transfer pathway involved in the singlet oxygen generation.enAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)PorphyrinsPhotosensitizerMetalloporphyrinsTerapia fotodinámicaPorphyrins · Metalloporphyrins · DFT · Escherichia coli · PhotosensitizerArtículo0000-0002-1391-435Xhttps://doi.org/10.1007/s10534-023-00514-9