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In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymes

After the early advent of the Coronavirus Disease 2019 (COVID-19) pandemic, myriads of FDA-approved drugs have been massively repurposed for COVID-19 treatment based on molecular docking against selected protein targets that play fundamental roles in the replication cycle of the novel coronavirus. H...

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Autores principales: Shaldam, Moataz A., Yahya, Galal, Mohamed, Nashwa H., Abdel-Daim, Mohamed M., Al Naggar, Yahya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8088405/
https://www.ncbi.nlm.nih.gov/pubmed/33934306
http://dx.doi.org/10.1007/s11356-021-14195-9
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author Shaldam, Moataz A.
Yahya, Galal
Mohamed, Nashwa H.
Abdel-Daim, Mohamed M.
Al Naggar, Yahya
author_facet Shaldam, Moataz A.
Yahya, Galal
Mohamed, Nashwa H.
Abdel-Daim, Mohamed M.
Al Naggar, Yahya
author_sort Shaldam, Moataz A.
collection PubMed
description After the early advent of the Coronavirus Disease 2019 (COVID-19) pandemic, myriads of FDA-approved drugs have been massively repurposed for COVID-19 treatment based on molecular docking against selected protein targets that play fundamental roles in the replication cycle of the novel coronavirus. Honeybee products are well known of their nutritional values and medicinal effects. Bee products contain bioactive compounds in the form of a collection of phenolic acids, flavonoids, and terpenes of natural origin that display wide spectrum antiviral effects. We revealed by molecular docking the profound binding affinity of 14 selected phenolics and terpenes present in honey and propolis (bees glue) against the main protease (M(pro)) and RNA-dependent RNA polymerase (RdRp) enzymes of the novel SARS-CoV-2 virus (the causative agent of COVID-19) using AutoDock Vina software. Of these compounds, p-coumaric acid, ellagic acid, kaempferol, and quercetin have the strongest interaction with the SARS-CoV-2 target enzymes, and it may be considered an effective COVID-19 inhibitor.
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spelling pubmed-80884052021-05-03 In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymes Shaldam, Moataz A. Yahya, Galal Mohamed, Nashwa H. Abdel-Daim, Mohamed M. Al Naggar, Yahya Environ Sci Pollut Res Int Environmental Factors and the Epidemics of COVID-19 After the early advent of the Coronavirus Disease 2019 (COVID-19) pandemic, myriads of FDA-approved drugs have been massively repurposed for COVID-19 treatment based on molecular docking against selected protein targets that play fundamental roles in the replication cycle of the novel coronavirus. Honeybee products are well known of their nutritional values and medicinal effects. Bee products contain bioactive compounds in the form of a collection of phenolic acids, flavonoids, and terpenes of natural origin that display wide spectrum antiviral effects. We revealed by molecular docking the profound binding affinity of 14 selected phenolics and terpenes present in honey and propolis (bees glue) against the main protease (M(pro)) and RNA-dependent RNA polymerase (RdRp) enzymes of the novel SARS-CoV-2 virus (the causative agent of COVID-19) using AutoDock Vina software. Of these compounds, p-coumaric acid, ellagic acid, kaempferol, and quercetin have the strongest interaction with the SARS-CoV-2 target enzymes, and it may be considered an effective COVID-19 inhibitor. Springer Berlin Heidelberg 2021-05-02 2021 /pmc/articles/PMC8088405/ /pubmed/33934306 http://dx.doi.org/10.1007/s11356-021-14195-9 Text en © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2021 This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic.
spellingShingle Environmental Factors and the Epidemics of COVID-19
Shaldam, Moataz A.
Yahya, Galal
Mohamed, Nashwa H.
Abdel-Daim, Mohamed M.
Al Naggar, Yahya
In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymes
title In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymes
title_full In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymes
title_fullStr In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymes
title_full_unstemmed In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymes
title_short In silico screening of potent bioactive compounds from honeybee products against COVID-19 target enzymes
title_sort in silico screening of potent bioactive compounds from honeybee products against covid-19 target enzymes
topic Environmental Factors and the Epidemics of COVID-19
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8088405/
https://www.ncbi.nlm.nih.gov/pubmed/33934306
http://dx.doi.org/10.1007/s11356-021-14195-9
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