Theoretical and experimental study of interaction of macroheterocyclic compounds with ORF3a of SARS-CoV-2

Abstract The pandemic infectious disease (Covid-19) caused by the coronavirus (SARS-CoV2) is spreading rapidly around the world. Covid-19 does an irreparable harm to the health and life of people. It also has a negative financial impact on the economies of most countries of the world. In this regard...

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Autores principales:	Natalia Sh. Lebedeva, Yury A. Gubarev, Galina M. Mamardashvili, Svetlana V. Zaitceva, Sergey A. Zdanovich, Alena S. Malyasova, Julia V. Romanenko, Mikhail O. Koifman, Oskar I. Koifman
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c200a0cb968e4e17bb469c87c4ffebb7
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spelling	oai:doaj.org-article:c200a0cb968e4e17bb469c87c4ffebb72021-12-02T17:37:23ZTheoretical and experimental study of interaction of macroheterocyclic compounds with ORF3a of SARS-CoV-210.1038/s41598-021-99072-82045-2322https://doaj.org/article/c200a0cb968e4e17bb469c87c4ffebb72021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-99072-8https://doaj.org/toc/2045-2322Abstract The pandemic infectious disease (Covid-19) caused by the coronavirus (SARS-CoV2) is spreading rapidly around the world. Covid-19 does an irreparable harm to the health and life of people. It also has a negative financial impact on the economies of most countries of the world. In this regard, the issue of creating drugs aimed at combating this disease is especially acute. In this work, molecular docking was used to study the docking of 23 compounds with QRF3a SARS-CoV2. The performed in silico modeling made it possible to identify leading compounds capable of exerting a potential inhibitory and virucidal effect. The leading compounds include chlorin (a drug used in PDT), iron(III)protoporphyrin (endogenous porphyrin), and tetraanthraquinone porphyrazine (an exogenous substance). Having taken into consideration the localization of ligands in the QRF3a SARS-CoV2, we have made an assumption about their influence on the pathogenesis of Covid-19. The interaction of chlorin, iron(III)protoporphyrin and protoporphyrin with the viral protein ORF3a were studied by fluorescence and UV–Vis spectroscopy. The obtained experimental results confirm the data of molecular docking. The results showed that a viral protein binds to endogenous porphyrins and chlorins, moreover, chlorin is a competitive ligand for endogenous porphyrins. Chlorin should be considered as a promising drug for repurposing.Natalia Sh. LebedevaYury A. GubarevGalina M. MamardashviliSvetlana V. ZaitcevaSergey A. ZdanovichAlena S. MalyasovaJulia V. RomanenkoMikhail O. KoifmanOskar I. KoifmanNature 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 Natalia Sh. Lebedeva Yury A. Gubarev Galina M. Mamardashvili Svetlana V. Zaitceva Sergey A. Zdanovich Alena S. Malyasova Julia V. Romanenko Mikhail O. Koifman Oskar I. Koifman Theoretical and experimental study of interaction of macroheterocyclic compounds with ORF3a of SARS-CoV-2
description	Abstract The pandemic infectious disease (Covid-19) caused by the coronavirus (SARS-CoV2) is spreading rapidly around the world. Covid-19 does an irreparable harm to the health and life of people. It also has a negative financial impact on the economies of most countries of the world. In this regard, the issue of creating drugs aimed at combating this disease is especially acute. In this work, molecular docking was used to study the docking of 23 compounds with QRF3a SARS-CoV2. The performed in silico modeling made it possible to identify leading compounds capable of exerting a potential inhibitory and virucidal effect. The leading compounds include chlorin (a drug used in PDT), iron(III)protoporphyrin (endogenous porphyrin), and tetraanthraquinone porphyrazine (an exogenous substance). Having taken into consideration the localization of ligands in the QRF3a SARS-CoV2, we have made an assumption about their influence on the pathogenesis of Covid-19. The interaction of chlorin, iron(III)protoporphyrin and protoporphyrin with the viral protein ORF3a were studied by fluorescence and UV–Vis spectroscopy. The obtained experimental results confirm the data of molecular docking. The results showed that a viral protein binds to endogenous porphyrins and chlorins, moreover, chlorin is a competitive ligand for endogenous porphyrins. Chlorin should be considered as a promising drug for repurposing.
format	article
author	Natalia Sh. Lebedeva Yury A. Gubarev Galina M. Mamardashvili Svetlana V. Zaitceva Sergey A. Zdanovich Alena S. Malyasova Julia V. Romanenko Mikhail O. Koifman Oskar I. Koifman
author_facet	Natalia Sh. Lebedeva Yury A. Gubarev Galina M. Mamardashvili Svetlana V. Zaitceva Sergey A. Zdanovich Alena S. Malyasova Julia V. Romanenko Mikhail O. Koifman Oskar I. Koifman
author_sort	Natalia Sh. Lebedeva
title	Theoretical and experimental study of interaction of macroheterocyclic compounds with ORF3a of SARS-CoV-2
title_short	Theoretical and experimental study of interaction of macroheterocyclic compounds with ORF3a of SARS-CoV-2
title_full	Theoretical and experimental study of interaction of macroheterocyclic compounds with ORF3a of SARS-CoV-2
title_fullStr	Theoretical and experimental study of interaction of macroheterocyclic compounds with ORF3a of SARS-CoV-2
title_full_unstemmed	Theoretical and experimental study of interaction of macroheterocyclic compounds with ORF3a of SARS-CoV-2
title_sort	theoretical and experimental study of interaction of macroheterocyclic compounds with orf3a of sars-cov-2
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/c200a0cb968e4e17bb469c87c4ffebb7
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Theoretical and experimental study of interaction of macroheterocyclic compounds with ORF3a of SARS-CoV-2

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