Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2

Flavonoids are important secondary plant metabolites that have been studied for a long time for their therapeutic potential in inflammatory diseases because of their cytokine-modulatory effects. Five flavonoid aglycones were isolated and identified from the hydrolyzed aqueous methanol extracts of &l...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Ahmed A. Al-Karmalawy, Mai M. Farid, Ahmed Mostafa, Alia Y. Ragheb, Sara H. Mahmoud, Mahmoud Shehata, Noura M. Abo Shama, Mohamed GabAllah, Gomaa Mostafa-Hedeab, Mona M. Marzouk
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	<i>Anastatica hierochuntica</i> <i>Citrus reticulate</i> <i>Kickxia aegyptiaca</i> flavonoid aglycones molecular docking SARS-CoV-2 Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/ad871ed4d1994396b153c92dfbb243bb
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:ad871ed4d1994396b153c92dfbb243bb
record_format	dspace
spelling	oai:doaj.org-article:ad871ed4d1994396b153c92dfbb243bb2021-11-11T18:32:39ZNaturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-210.3390/molecules262165591420-3049https://doaj.org/article/ad871ed4d1994396b153c92dfbb243bb2021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6559https://doaj.org/toc/1420-3049Flavonoids are important secondary plant metabolites that have been studied for a long time for their therapeutic potential in inflammatory diseases because of their cytokine-modulatory effects. Five flavonoid aglycones were isolated and identified from the hydrolyzed aqueous methanol extracts of <i>Anastatica hierochuntica</i> L., <i>Citrus reticulata</i> Blanco, and <i>Kickxia aegyptiaca</i> (L.) Nabelek. They were identified as taxifolin (<b>1</b>), pectolinarigenin (<b>2</b>), tangeretin (<b>3</b>), gardenin B (<b>4</b>), and hispidulin (<b>5</b>). These structures were elucidated based on chromatographic and spectral analysis. In this study, molecular docking studies were carried out for the isolated and identified compounds against SARS-CoV-2 main protease (Mpro) compared to the co-crystallized inhibitor of SARS-CoV-2 Mpro (α-ketoamide inhibitor (<b>KI</b>), IC<sub>50</sub> = 66.72 µg/mL) as a reference standard. Moreover, <i>in vitro</i> screening against SARS-CoV-2 was evaluated. Compounds <b>2</b> and <b>3</b> showed the highest virus inhibition with IC<sub>50</sub> 12.4 and 2.5 µg/mL, respectively. Our findings recommend further advanced <i>in vitro</i> and <i>in vivo</i> studies of the examined isolated flavonoids, especially pectolinarigenin (<b>2</b>), tangeretin (<b>3</b>), and gardenin B (<b>4</b>), either alone or in combination with each other to identify a promising lead to target SARS-CoV-2 effectively. This is the first report of the activity of these compounds against SARS-CoV-2.Ahmed A. Al-KarmalawyMai M. FaridAhmed MostafaAlia Y. RaghebSara H. MahmoudMahmoud ShehataNoura M. Abo ShamaMohamed GabAllahGomaa Mostafa-HedeabMona M. MarzoukMDPI AGarticle<i>Anastatica hierochuntica</i><i>Citrus reticulate</i><i>Kickxia aegyptiaca</i>flavonoid aglyconesmolecular dockingSARS-CoV-2Organic chemistryQD241-441ENMolecules, Vol 26, Iss 6559, p 6559 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	<i>Anastatica hierochuntica</i> <i>Citrus reticulate</i> <i>Kickxia aegyptiaca</i> flavonoid aglycones molecular docking SARS-CoV-2 Organic chemistry QD241-441
spellingShingle	<i>Anastatica hierochuntica</i> <i>Citrus reticulate</i> <i>Kickxia aegyptiaca</i> flavonoid aglycones molecular docking SARS-CoV-2 Organic chemistry QD241-441 Ahmed A. Al-Karmalawy Mai M. Farid Ahmed Mostafa Alia Y. Ragheb Sara H. Mahmoud Mahmoud Shehata Noura M. Abo Shama Mohamed GabAllah Gomaa Mostafa-Hedeab Mona M. Marzouk Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2
description	Flavonoids are important secondary plant metabolites that have been studied for a long time for their therapeutic potential in inflammatory diseases because of their cytokine-modulatory effects. Five flavonoid aglycones were isolated and identified from the hydrolyzed aqueous methanol extracts of <i>Anastatica hierochuntica</i> L., <i>Citrus reticulata</i> Blanco, and <i>Kickxia aegyptiaca</i> (L.) Nabelek. They were identified as taxifolin (<b>1</b>), pectolinarigenin (<b>2</b>), tangeretin (<b>3</b>), gardenin B (<b>4</b>), and hispidulin (<b>5</b>). These structures were elucidated based on chromatographic and spectral analysis. In this study, molecular docking studies were carried out for the isolated and identified compounds against SARS-CoV-2 main protease (Mpro) compared to the co-crystallized inhibitor of SARS-CoV-2 Mpro (α-ketoamide inhibitor (<b>KI</b>), IC<sub>50</sub> = 66.72 µg/mL) as a reference standard. Moreover, <i>in vitro</i> screening against SARS-CoV-2 was evaluated. Compounds <b>2</b> and <b>3</b> showed the highest virus inhibition with IC<sub>50</sub> 12.4 and 2.5 µg/mL, respectively. Our findings recommend further advanced <i>in vitro</i> and <i>in vivo</i> studies of the examined isolated flavonoids, especially pectolinarigenin (<b>2</b>), tangeretin (<b>3</b>), and gardenin B (<b>4</b>), either alone or in combination with each other to identify a promising lead to target SARS-CoV-2 effectively. This is the first report of the activity of these compounds against SARS-CoV-2.
format	article
author	Ahmed A. Al-Karmalawy Mai M. Farid Ahmed Mostafa Alia Y. Ragheb Sara H. Mahmoud Mahmoud Shehata Noura M. Abo Shama Mohamed GabAllah Gomaa Mostafa-Hedeab Mona M. Marzouk
author_facet	Ahmed A. Al-Karmalawy Mai M. Farid Ahmed Mostafa Alia Y. Ragheb Sara H. Mahmoud Mahmoud Shehata Noura M. Abo Shama Mohamed GabAllah Gomaa Mostafa-Hedeab Mona M. Marzouk
author_sort	Ahmed A. Al-Karmalawy
title	Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2
title_short	Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2
title_full	Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2
title_fullStr	Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2
title_full_unstemmed	Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2
title_sort	naturally available flavonoid aglycones as potential antiviral drug candidates against sars-cov-2
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/ad871ed4d1994396b153c92dfbb243bb
work_keys_str_mv	AT ahmedaalkarmalawy naturallyavailableflavonoidaglyconesaspotentialantiviraldrugcandidatesagainstsarscov2 AT maimfarid naturallyavailableflavonoidaglyconesaspotentialantiviraldrugcandidatesagainstsarscov2 AT ahmedmostafa naturallyavailableflavonoidaglyconesaspotentialantiviraldrugcandidatesagainstsarscov2 AT aliayragheb naturallyavailableflavonoidaglyconesaspotentialantiviraldrugcandidatesagainstsarscov2 AT sarahmahmoud naturallyavailableflavonoidaglyconesaspotentialantiviraldrugcandidatesagainstsarscov2 AT mahmoudshehata naturallyavailableflavonoidaglyconesaspotentialantiviraldrugcandidatesagainstsarscov2 AT nouramaboshama naturallyavailableflavonoidaglyconesaspotentialantiviraldrugcandidatesagainstsarscov2 AT mohamedgaballah naturallyavailableflavonoidaglyconesaspotentialantiviraldrugcandidatesagainstsarscov2 AT gomaamostafahedeab naturallyavailableflavonoidaglyconesaspotentialantiviraldrugcandidatesagainstsarscov2 AT monammarzouk naturallyavailableflavonoidaglyconesaspotentialantiviraldrugcandidatesagainstsarscov2
_version_	1718431780317429760

Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2

Ejemplares similares