Experimental and in silico evaluations of the possible molecular interaction between airborne particulate matter and SARS-CoV-2
Copyright © 2023 Elsevier B.V. All rights reserved..
During the early stage of the COVID-19 pandemic (winter 2020), the northern part of Italy has been significantly affected by viral infection compared to the rest of the country leading the scientific community to hypothesize that airborne particulate matter (PM) could act as a carrier for the SARS-CoV-2. To address this controversial issue, we first verified and demonstrated the presence of SARS-CoV-2 RNA genome on PM2.5 samples, collected in the city of Bologna (Northern Italy) in winter 2021. Then, we employed classical molecular dynamics (MD) simulations to investigate the possible recognition mechanism(s) between a newly modelled PM2.5 fragment and the SARS-CoV-2 Spike protein. The potential molecular interaction highlighted by MD simulations suggests that the glycans covering the upper Spike protein regions would mediate the direct contact with the PM2.5 carbon core surface, while a cloud of organic and inorganic PM2.5 components surround the glycoprotein with a network of non-bonded interactions resulting in up to 4769 total contacts. Moreover, a binding free energy of -207.2 ± 3.9 kcal/mol was calculated for the PM-Spike interface through the MM/GBSA method, and structural analyses also suggested that PM attachment does not alter the protein conformational dynamics. Although the association between the PM and SARS-CoV-2 appears plausible, this simulation does not assess whether these established interactions are sufficiently stable to carry the virus in the atmosphere, or whether the virion retains its infectiousness after the transport. While these key aspects should be verified by further experimental analyses, for the first time, this pioneering study gains insights into the molecular interactions between PM and SARS-CoV-2 Spike protein and will support further research aiming at clarifying the possible relationship between PM abundance and the airborne diffusion of viruses.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2023 |
|---|---|
| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:895 |
|---|---|
| Enthalten in: |
The Science of the total environment - 895(2023) vom: 15. Okt., Seite 165059 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Romeo, Alice [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
COVID-19 pandemic |
|---|
| Anmerkungen: |
Date Completed 11.09.2023 Date Revised 11.09.2023 published: Print-Electronic Citation Status MEDLINE |
|---|
| doi: |
10.1016/j.scitotenv.2023.165059 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM358544068 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM358544068 | ||
| 003 | DE-627 | ||
| 005 | 20231226074956.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231226s2023 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1016/j.scitotenv.2023.165059 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1195.xml |
| 035 | |a (DE-627)NLM358544068 | ||
| 035 | |a (NLM)37353034 | ||
| 035 | |a (PII)S0048-9697(23)03682-3 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Romeo, Alice |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Experimental and in silico evaluations of the possible molecular interaction between airborne particulate matter and SARS-CoV-2 |
| 264 | 1 | |c 2023 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Completed 11.09.2023 | ||
| 500 | |a Date Revised 11.09.2023 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright © 2023 Elsevier B.V. All rights reserved. | ||
| 520 | |a During the early stage of the COVID-19 pandemic (winter 2020), the northern part of Italy has been significantly affected by viral infection compared to the rest of the country leading the scientific community to hypothesize that airborne particulate matter (PM) could act as a carrier for the SARS-CoV-2. To address this controversial issue, we first verified and demonstrated the presence of SARS-CoV-2 RNA genome on PM2.5 samples, collected in the city of Bologna (Northern Italy) in winter 2021. Then, we employed classical molecular dynamics (MD) simulations to investigate the possible recognition mechanism(s) between a newly modelled PM2.5 fragment and the SARS-CoV-2 Spike protein. The potential molecular interaction highlighted by MD simulations suggests that the glycans covering the upper Spike protein regions would mediate the direct contact with the PM2.5 carbon core surface, while a cloud of organic and inorganic PM2.5 components surround the glycoprotein with a network of non-bonded interactions resulting in up to 4769 total contacts. Moreover, a binding free energy of -207.2 ± 3.9 kcal/mol was calculated for the PM-Spike interface through the MM/GBSA method, and structural analyses also suggested that PM attachment does not alter the protein conformational dynamics. Although the association between the PM and SARS-CoV-2 appears plausible, this simulation does not assess whether these established interactions are sufficiently stable to carry the virus in the atmosphere, or whether the virion retains its infectiousness after the transport. While these key aspects should be verified by further experimental analyses, for the first time, this pioneering study gains insights into the molecular interactions between PM and SARS-CoV-2 Spike protein and will support further research aiming at clarifying the possible relationship between PM abundance and the airborne diffusion of viruses | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a COVID-19 pandemic | |
| 650 | 4 | |a Classical molecular dynamics simulation | |
| 650 | 4 | |a PM(2.5) | |
| 650 | 4 | |a SARS-CoV-2 | |
| 650 | 7 | |a spike protein, SARS-CoV-2 |2 NLM | |
| 650 | 7 | |a Particulate Matter |2 NLM | |
| 650 | 7 | |a RNA, Viral |2 NLM | |
| 700 | 1 | |a Pellegrini, Roberto |e verfasserin |4 aut | |
| 700 | 1 | |a Gualtieri, Maurizio |e verfasserin |4 aut | |
| 700 | 1 | |a Benassi, Barbara |e verfasserin |4 aut | |
| 700 | 1 | |a Santoro, Massimo |e verfasserin |4 aut | |
| 700 | 1 | |a Iacovelli, Federico |e verfasserin |4 aut | |
| 700 | 1 | |a Stracquadanio, Milena |e verfasserin |4 aut | |
| 700 | 1 | |a Falconi, Mattia |e verfasserin |4 aut | |
| 700 | 1 | |a Marino, Carmela |e verfasserin |4 aut | |
| 700 | 1 | |a Zanini, Gabriele |e verfasserin |4 aut | |
| 700 | 1 | |a Arcangeli, Caterina |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The Science of the total environment |d 1972 |g 895(2023) vom: 15. Okt., Seite 165059 |w (DE-627)NLM000215562 |x 1879-1026 |7 nnns |
| 773 | 1 | 8 | |g volume:895 |g year:2023 |g day:15 |g month:10 |g pages:165059 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1016/j.scitotenv.2023.165059 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 895 |j 2023 |b 15 |c 10 |h 165059 | ||