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. 2023 Jun 29;14(25):5914-5923.
doi: 10.1021/acs.jpclett.3c01372. Epub 2023 Jun 21.

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

Iván Soriano-Díaz  1   2 , Eros Radicchi  3 , Beatrice Bizzarri  1   4 , Olivia Bizzarri  4 , Edoardo Mosconi  4 , Muhammad Waqar Ashraf  5 , Filippo De Angelis  1   4   5   6 , Francesca Nunzi  1   4
Affiliations

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

Iván Soriano-Díaz et al. J Phys Chem Lett. .

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 TiO2 nanoparticles. The phospholipid covalently bound on TiO2, 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 TiO2, suggesting a significant interfacial coupling.

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Conflict of interest statement

The authors declare no competing financial interest.

Figures

Figure 1
Figure 1
Optimized geometries for the POPC (top left) and PC (top right) lipid model, together with the labeling of the oxygen nucleophilic sites, the (TiO2)82 cluster model, exposing the (101) surface (bottom left), and the (TiO2)143-(H2O)12 cluster model, exposing the (001) surface (bottom right, top and side views). Carbon atoms in dark gray, titanium in light gray, oxygen in red, phosphorus in orange, nitrogen in blue, and hydrogen in white.
Figure 2
Figure 2
Optimized geometries for the adsorption of PC on the (101)-(TiO2)82 cluster (only a limited surface section is shown for clarity); see text for structure labeling. Titanium atoms in light gray, oxygen in red, carbon in dark gray, phosphorus in orange, nitrogen in blue, and hydrogen in white.
Figure 3
Figure 3
Optimized geometries for the adsorption of PC on the (001)-(TiO2)243-(H2O)12 cluster (only a limited surface section is shown for clarity); see text for structure labeling. Titanium atoms in light gray, oxygen in red, carbon in dark gray, phosphorus in orange, nitrogen in blue, and hydrogen in white.
Figure 4
Figure 4
Total (DOS, black dashed line) and projected (PDOS, TiO2 NP in brown and PC in green solid lines, respectively) density of states for the PC adsorbates on the (101) and (001) anatase TiO2 NPs (see text for details).
Figure 5
Figure 5
Optimized geometries for the adsorption of POPC on the (101)-(TiO2)82 (left side) and (001)-(TiO2)243-(H2O)12 (right side) clusters (only a limited surface section is shown for clarity); see text for structure labeling. Titanium atoms in light gray, oxygen in red, carbon in dark gray, phosphorus in orange, nitrogen in blue, and hydrogen in white.
See this image and copyright information in PMC

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