C60 fullerene against SARS-CoV-2 coronavirus : an in silico insight
© 2021. The Author(s)..
Based on WHO reports the new SARS-CoV-2 coronavirus is currently widespread all over the world. So far > 162 million cases have been confirmed, including > 3 million deaths. Because of the pandemic still spreading across the globe the accomplishment of computational methods to find new potential mechanisms of virus inhibitions is necessary. According to the fact that C60 fullerene (a sphere-shaped molecule consisting of carbon) has shown inhibitory activity against various protein targets, here the analysis of the potential binding mechanism between SARS-CoV-2 proteins 3CLpro and RdRp with C60 fullerene was done; it has resulted in one and two possible binding mechanisms, respectively. In the case of 3CLpro, C60 fullerene interacts in the catalytic binding pocket. And for RdRp in the first model C60 fullerene blocks RNA synthesis pore and in the second one it prevents binding with Nsp8 co-factor (without this complex formation, RdRp can't perform its initial functions). Then the molecular dynamics simulation confirmed the stability of created complexes. The obtained results might be a basis for other computational studies of 3CLPro and RdRp potential inhibition ways as well as the potential usage of C60 fullerene in the fight against COVID-19 disease.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2021 |
|---|---|
| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:11 |
|---|---|
| Enthalten in: |
Scientific reports - 11(2021), 1 vom: 07. Sept., Seite 17748 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Hurmach, Vasyl V [VerfasserIn] |
|---|
| Links: |
|---|
| Anmerkungen: |
Date Completed 14.09.2021 Date Revised 03.04.2024 published: Electronic Citation Status MEDLINE |
|---|
| doi: |
10.1038/s41598-021-97268-6 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM330360892 |
|---|
| LEADER | 01000caa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM330360892 | ||
| 003 | DE-627 | ||
| 005 | 20240403233356.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231225s2021 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1038/s41598-021-97268-6 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1362.xml |
| 035 | |a (DE-627)NLM330360892 | ||
| 035 | |a (NLM)34493768 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Hurmach, Vasyl V |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a C60 fullerene against SARS-CoV-2 coronavirus |b an in silico insight |
| 264 | 1 | |c 2021 | |
| 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 14.09.2021 | ||
| 500 | |a Date Revised 03.04.2024 | ||
| 500 | |a published: Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a © 2021. The Author(s). | ||
| 520 | |a Based on WHO reports the new SARS-CoV-2 coronavirus is currently widespread all over the world. So far > 162 million cases have been confirmed, including > 3 million deaths. Because of the pandemic still spreading across the globe the accomplishment of computational methods to find new potential mechanisms of virus inhibitions is necessary. According to the fact that C60 fullerene (a sphere-shaped molecule consisting of carbon) has shown inhibitory activity against various protein targets, here the analysis of the potential binding mechanism between SARS-CoV-2 proteins 3CLpro and RdRp with C60 fullerene was done; it has resulted in one and two possible binding mechanisms, respectively. In the case of 3CLpro, C60 fullerene interacts in the catalytic binding pocket. And for RdRp in the first model C60 fullerene blocks RNA synthesis pore and in the second one it prevents binding with Nsp8 co-factor (without this complex formation, RdRp can't perform its initial functions). Then the molecular dynamics simulation confirmed the stability of created complexes. The obtained results might be a basis for other computational studies of 3CLPro and RdRp potential inhibition ways as well as the potential usage of C60 fullerene in the fight against COVID-19 disease | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 7 | |a Antiviral Agents |2 NLM | |
| 650 | 7 | |a Coronavirus Protease Inhibitors |2 NLM | |
| 650 | 7 | |a Fullerenes |2 NLM | |
| 650 | 7 | |a Nucleic Acid Synthesis Inhibitors |2 NLM | |
| 650 | 7 | |a RNA, Viral |2 NLM | |
| 650 | 7 | |a Coronavirus RNA-Dependent RNA Polymerase |2 NLM | |
| 650 | 7 | |a EC 2.7.7.48 |2 NLM | |
| 650 | 7 | |a NSP12 protein, SARS-CoV-2 |2 NLM | |
| 650 | 7 | |a EC 2.7.7.48 |2 NLM | |
| 650 | 7 | |a 3C-like proteinase, SARS-CoV-2 |2 NLM | |
| 650 | 7 | |a EC 3.4.22.- |2 NLM | |
| 650 | 7 | |a Coronavirus 3C Proteases |2 NLM | |
| 650 | 7 | |a EC 3.4.22.28 |2 NLM | |
| 700 | 1 | |a Platonov, Maksim O |e verfasserin |4 aut | |
| 700 | 1 | |a Prylutska, Svitlana V |e verfasserin |4 aut | |
| 700 | 1 | |a Scharff, Peter |e verfasserin |4 aut | |
| 700 | 1 | |a Prylutskyy, Yuriy I |e verfasserin |4 aut | |
| 700 | 1 | |a Ritter, Uwe |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Scientific reports |d 2011 |g 11(2021), 1 vom: 07. Sept., Seite 17748 |w (DE-627)NLM215703936 |x 2045-2322 |7 nnns |
| 773 | 1 | 8 | |g volume:11 |g year:2021 |g number:1 |g day:07 |g month:09 |g pages:17748 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1038/s41598-021-97268-6 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 11 |j 2021 |e 1 |b 07 |c 09 |h 17748 | ||