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dc.contributor.author
De Luca, Giorgio
dc.contributor.author
Petrosino, Francesco
dc.contributor.author
Luque Di Salvo, Javier Esteban
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dc.contributor.author
Chakraborty, Sudip
dc.contributor.author
Curcio, Stefano
dc.date.available
2023-10-25T14:25:33Z
dc.date.issued
2022-02
dc.identifier.citation
De Luca, Giorgio; Petrosino, Francesco; Luque Di Salvo, Javier Esteban; Chakraborty, Sudip; Curcio, Stefano; Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces; Elsevier Science; Separation and Purification Technology; 282; 120125; 2-2022; 1-13
dc.identifier.issn
1383-5866
dc.identifier.uri
http://hdl.handle.net/11336/215891
dc.description.abstract
The recent pandemic triggered numerous societal efforts aimed to control and limit the spread of SARS-CoV-2. One of these aspects is related on how the virion interacts with inanimate surfaces, which might be the source of secondary infection. Although recent works address the adsorption of the spike protein on surfaces, there is no information concerning the long-range interactions between spike and surfaces, experimented by the virion when is dispersed in the droplet before its possible adsorption. Some descriptors, namely the interaction potentials per single protein and global potentials, were calculated in this work. These descriptors, evaluated for the closed and open states of the spike protein, are correlated to the long-range noncovalent interactions between the SARS-CoV-2 spikes and polymeric surfaces. They are associated with the surface's affinity towards SARS-CoV-2 dispersed in respiratory droplets or water solutions. Molecular-Dynamics simulations were performed to model the surface of three synthetic polymeric materials: Polypropylene (PP), Polyethylene Terephthalate (PET), and Polylactic Acid (PLA), used in Molecular Mechanics simulations to define the above potentials. The descriptors show a similar trend for the three surfaces, highlighting a greater affinity towards the spikes of PP and PLA over PET. For closed and open structures, the long-range interactions with the surfaces decreased in the following order PP ∼ PLA > PET and PLA > PP > PET, respectively. Thus, PLA and PP interact with the virion quite distant from these surfaces to a greater extent concerning the PET surface, however, the differences among the considered surfaces were small. The global potentials show that the long-range interactions are weak compared to classic binding energy of covalent or ionic bonds. The proposed descriptors are useful most of all for a comparative study aimed at quickly preliminary screening of polymeric surfaces. The obtained results should be validated by more accurate method which will be subject of a subsequent work.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
CLOSED AND OPEN STRUCTURES
dc.subject
DENSITY FUNCTIONAL CALCULATIONS
dc.subject
LONG-RANGE INTERACTION POTENTIAL ENERGIES
dc.subject
MOLECULAR MECHANICS AND DYNAMICS SIMULATIONS
dc.subject
SARS-COV-2 SPIKE PROTEINS
dc.subject
SURFACE AFFINITY DESCRIPTORS
dc.subject
COVID-19
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.subject.classification
Química Coloidal
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.subject.classification
Otras Biotecnologías de la Salud
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dc.subject.classification
Biotecnología de la Salud
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CIENCIAS MÉDICAS Y DE LA SALUD
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dc.title
Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-10-25T12:53:18Z
dc.journal.volume
282
dc.journal.number
120125
dc.journal.pagination
1-13
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: De Luca, Giorgio. Institute on Membrane Technology; Italia
dc.description.fil
Fil: Petrosino, Francesco. Università della Calabria; Italia
dc.description.fil
Fil: Luque Di Salvo, Javier Esteban. Università degli Studi di Palermo; Italia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.description.fil
Fil: Chakraborty, Sudip. Università della Calabria; Italia
dc.description.fil
Fil: Curcio, Stefano. Università della Calabria; Italia
dc.journal.title
Separation and Purification Technology
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.seppur.2021.120125
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S138358662101830X
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