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Modeling the Interaction of Coronavirus Membrane Phospholipids with Photocatalitically Active Titanium Dioxide.

Modeling the Interaction of Coronavirus Membrane Phospholipids with Photocatalitically Active Titanium Dioxide.

Authors :
Soriano-Díaz I
Radicchi E
Bizzarri B
Bizzarri O
Mosconi E
Ashraf MW
De Angelis F
Nunzi F
Source :
The journal of physical chemistry letters [J Phys Chem Lett] 2023 Jun 29; Vol. 14 (25), pp. 5914-5923. Date of Electronic Publication: 2023 Jun 21.
Publication Year :
2023

Abstract

The outbreak of viral infectious diseases urges airborne droplet and surface disinfection strategies, which may rely on photocatalytic semiconductors. A lipid bilayer membrane generally encloses coronaviruses and promotes the anchoring on the semiconductor surface, where, upon photon absorption, electron-hole pairs are produced, which can react with adsorbed oxygen-containing species and lead to the formation of reactive oxygen species (ROSs). The photogenerated ROSs may support the disruptive oxidation of the lipidic membrane and pathogen death. Density functional theory calculations are employed to investigate adsorption modes, energetics, and electronic structure of a reference phospholipid on anatase TiO <subscript>2</subscript> nanoparticles. The phospholipid covalently bound on TiO <subscript>2</subscript> , engaging a stronger adsorption on the (101) than on the (001) surface. The energetically most stable structure involves the formation of four covalent bonds through phosphate and carbonyl oxygen atoms. The adsorbates show a reduction of the band gap compared with standalone TiO <subscript>2</subscript> , suggesting a significant interfacial coupling.

Details

Language :
English
ISSN :
1948-7185
Volume :
14
Issue :
25
Database :
MEDLINE
Journal :
The journal of physical chemistry letters
Publication Type :
Academic Journal
Accession number :
37343210
Full Text :
https://doi.org/10.1021/acs.jpclett.3c01372