title: Comparative study of singlet oxygen production by photosensitiser dyes encapsulated in silicone: towards rational design of anti-microbial surfaces.
abstract: Surfaces with built-in antimicrobial activity have the potential to reduce hospital-acquired infections. One promising strategy is to create functionalised surfaces which, following illumination with visible light, are able to generate singlet oxygen under aerobic conditions. In contrast to antibiotics, the mechanism of bacterial kill by species derived from reactions with singlet oxygen is completely unselective, therefore offering little room for evolutionary adaptation. Here we consider five commercially available organic photosensitiser dyes encapsulated in silicone polymer that show varied antimicrobial activity. We correlate density functional theory calculations with UV-Vis spectroscopy, electron paramagnetic resonance spectroscopy and singlet oxygen production measurements in order to define and test the elements required for efficacious antimicrobial activity. Our approach forms the basis for the rational in silico design and spectroscopic screening of simple and efficient self-sterilising surfaces made from cheap, low toxicity photosensitiser dyes encapsulated in silicone.
authors.affiliation: Materials Chemistry Research Centre, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
authors.forename: Sacha
authors.identifier: http://orcid.org/0000-0002-5351-4633
authors.initials: S
authors.lastname: Noimark
authors.affiliation: Institute of Structural and Molecular Biology and London Centre for Nanotechnology University College London, Gower Street, London WC1E 6BT, UK. c.kay@ucl.ac.uk and School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, London E1 4NS, UK.
authors.forename: Enrico
authors.identifier: http://orcid.org/0000-0003-4394-9438
authors.initials: E
authors.lastname: Salvadori
authors.affiliation: Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA.
authors.forename: Rafael
authors.initials: R
authors.lastname: Gómez-Bombarelli
authors.affiliation: UCL Division of Surgery and Interventional Science, University College London, 74 Huntley St, London WCIE 6AU, UK.
authors.forename: Alexander J
authors.initials: AJ
authors.lastname: MacRobert
authors.affiliation: Materials Chemistry Research Centre, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
authors.forename: Ivan P
authors.initials: IP
authors.lastname: Parkin
authors.affiliation: Institute of Structural and Molecular Biology and London Centre for Nanotechnology University College London, Gower Street, London WC1E 6BT, UK. c.kay@ucl.ac.uk.
authors.forename: Christopher W M
authors.initials: CW
authors.lastname: Kay
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry*; D004396:Coloring Agents; D004578:Electron Spin Resonance Spectroscopy; D017319:Photosensitizing Agents / Q000737:chemistry*; D012828:Silicones / Q000737:chemistry*; D026082:Singlet Oxygen / Q000737:chemistry*
chemical_list: D000890:Anti-Infective Agents; D004396:Coloring Agents; D017319:Photosensitizing Agents; D012828:Silicones; D026082:Singlet Oxygen