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Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation

The viral respiratory disease, severe acute respiratory syndrome (SARS), has turned into a global health concern. Till now, there is no drug or vaccine has yet been specifically approved for SARS-CoV-2. One of the urgent solutions against the recent COVID-19 disease is the use of dietary molecules,...

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Autores principales: Messaoudi, Omar, Gouzi, Hicham, El-Hoshoudy, Abdelaziz Nasr, Benaceur, Farouk, Patel, Chirag, Goswami, Dweipayan, Boukerouis, Djoudi, Bendahou, Mourad
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Egyptian Petroleum Research Institute. Production and hosting by Elsevier B.V. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7825908/
http://dx.doi.org/10.1016/j.ejpe.2021.01.001
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author Messaoudi, Omar
Gouzi, Hicham
El-Hoshoudy, Abdelaziz Nasr
Benaceur, Farouk
Patel, Chirag
Goswami, Dweipayan
Boukerouis, Djoudi
Bendahou, Mourad
author_facet Messaoudi, Omar
Gouzi, Hicham
El-Hoshoudy, Abdelaziz Nasr
Benaceur, Farouk
Patel, Chirag
Goswami, Dweipayan
Boukerouis, Djoudi
Bendahou, Mourad
author_sort Messaoudi, Omar
collection PubMed
description The viral respiratory disease, severe acute respiratory syndrome (SARS), has turned into a global health concern. Till now, there is no drug or vaccine has yet been specifically approved for SARS-CoV-2. One of the urgent solutions against the recent COVID-19 disease is the use of dietary molecules, which can be found abundantly in functional food. In the current study, we have conducted a molecular docking approach for eighteen dietary molecules belong to the subclass of anthocyanins, as potential inhibitors of the main protease and spike glycoprotein of SARS-CoV-2. Both selected targets, playing a vital role in attachment and replication of the virus. The results indicated that cyanidin-3-arabinoside exhibited the lowest binding energy and located onto the pocket through a sufficient number of hydrogen bonds with the main protease virus. However, pelargonidin-3-glucoside and pelargonidin 3-rhamnoside display significant binding energy with the spike glycoprotein of SARS-CoV-2. All compounds mentioned above shown high drug-likeness and fulfils the Lipinski’s rule of five, as well as confer favorable toxicity parameters, in addition to ADME values. Considering the obtained results, regular consumption of berry fruits, which are rich in anthocyanin compounds, should be supportive to inhibit viral infectious by reducing of propagation and pathogenicity of SARS-CoV–2.
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spelling pubmed-78259082021-01-25 Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation Messaoudi, Omar Gouzi, Hicham El-Hoshoudy, Abdelaziz Nasr Benaceur, Farouk Patel, Chirag Goswami, Dweipayan Boukerouis, Djoudi Bendahou, Mourad Egyptian Journal of Petroleum Full Length Article The viral respiratory disease, severe acute respiratory syndrome (SARS), has turned into a global health concern. Till now, there is no drug or vaccine has yet been specifically approved for SARS-CoV-2. One of the urgent solutions against the recent COVID-19 disease is the use of dietary molecules, which can be found abundantly in functional food. In the current study, we have conducted a molecular docking approach for eighteen dietary molecules belong to the subclass of anthocyanins, as potential inhibitors of the main protease and spike glycoprotein of SARS-CoV-2. Both selected targets, playing a vital role in attachment and replication of the virus. The results indicated that cyanidin-3-arabinoside exhibited the lowest binding energy and located onto the pocket through a sufficient number of hydrogen bonds with the main protease virus. However, pelargonidin-3-glucoside and pelargonidin 3-rhamnoside display significant binding energy with the spike glycoprotein of SARS-CoV-2. All compounds mentioned above shown high drug-likeness and fulfils the Lipinski’s rule of five, as well as confer favorable toxicity parameters, in addition to ADME values. Considering the obtained results, regular consumption of berry fruits, which are rich in anthocyanin compounds, should be supportive to inhibit viral infectious by reducing of propagation and pathogenicity of SARS-CoV–2. Egyptian Petroleum Research Institute. Production and hosting by Elsevier B.V. 2021-03 2021-01-21 /pmc/articles/PMC7825908/ http://dx.doi.org/10.1016/j.ejpe.2021.01.001 Text en © 2021 Egyptian Petroleum Research Institute. Production and hosting by Elsevier B.V. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Full Length Article
Messaoudi, Omar
Gouzi, Hicham
El-Hoshoudy, Abdelaziz Nasr
Benaceur, Farouk
Patel, Chirag
Goswami, Dweipayan
Boukerouis, Djoudi
Bendahou, Mourad
Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation
title Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation
title_full Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation
title_fullStr Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation
title_full_unstemmed Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation
title_short Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation
title_sort berries anthocyanins as potential sars-cov–2 inhibitors targeting the viral attachment and replication; molecular docking simulation
topic Full Length Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7825908/
http://dx.doi.org/10.1016/j.ejpe.2021.01.001
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