C60 fullerene against SARS-CoV-2 coronavirus: an in silico insight

Abstract 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 ne...

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Autores principales:	Vasyl V. Hurmach, Maksim O. Platonov, Svitlana V. Prylutska, Peter Scharff, Yuriy I. Prylutskyy, Uwe Ritter
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/5f4965805b534244aa98b8978f4ff6d2
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spelling	oai:doaj.org-article:5f4965805b534244aa98b8978f4ff6d22021-12-02T19:12:35ZC60 fullerene against SARS-CoV-2 coronavirus: an in silico insight10.1038/s41598-021-97268-62045-2322https://doaj.org/article/5f4965805b534244aa98b8978f4ff6d22021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-97268-6https://doaj.org/toc/2045-2322Abstract 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.Vasyl V. HurmachMaksim O. PlatonovSvitlana V. PrylutskaPeter ScharffYuriy I. PrylutskyyUwe RitterNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Vasyl V. Hurmach Maksim O. Platonov Svitlana V. Prylutska Peter Scharff Yuriy I. Prylutskyy Uwe Ritter C60 fullerene against SARS-CoV-2 coronavirus: an in silico insight
description	Abstract 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.
format	article
author	Vasyl V. Hurmach Maksim O. Platonov Svitlana V. Prylutska Peter Scharff Yuriy I. Prylutskyy Uwe Ritter
author_facet	Vasyl V. Hurmach Maksim O. Platonov Svitlana V. Prylutska Peter Scharff Yuriy I. Prylutskyy Uwe Ritter
author_sort	Vasyl V. Hurmach
title	C60 fullerene against SARS-CoV-2 coronavirus: an in silico insight
title_short	C60 fullerene against SARS-CoV-2 coronavirus: an in silico insight
title_full	C60 fullerene against SARS-CoV-2 coronavirus: an in silico insight
title_fullStr	C60 fullerene against SARS-CoV-2 coronavirus: an in silico insight
title_full_unstemmed	C60 fullerene against SARS-CoV-2 coronavirus: an in silico insight
title_sort	c60 fullerene against sars-cov-2 coronavirus: an in silico insight
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/5f4965805b534244aa98b8978f4ff6d2
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C60 fullerene against SARS-CoV-2 coronavirus: an in silico insight

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