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Inhibition of SARS-CoV-2 main protease by phenolic compounds from Manilkara hexandra (Roxb.) Dubard assisted by metabolite profiling and in silico virtual screening

SARS-CoV-2 is a novel coronavirus that was first identified during the outbreak in Wuhan, China in 2019. It is an acute respiratory illness that can transfer among human beings. Natural products can provide a rich resource for novel antiviral drugs. They can interfere with viral proteins such as vir...

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Autores principales: Abd El-Mordy, Fatma M., El-Hamouly, Mohamed M., Ibrahim, Magda T., El-Rheem, Gehad Abd, Aly, Omar M., Abd El-kader, Adel M., Youssif, Khayrya A., Abdelmohsen, Usama Ramadan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9056568/
https://www.ncbi.nlm.nih.gov/pubmed/35518160
http://dx.doi.org/10.1039/d0ra05679k
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author Abd El-Mordy, Fatma M.
El-Hamouly, Mohamed M.
Ibrahim, Magda T.
El-Rheem, Gehad Abd
Aly, Omar M.
Abd El-kader, Adel M.
Youssif, Khayrya A.
Abdelmohsen, Usama Ramadan
author_facet Abd El-Mordy, Fatma M.
El-Hamouly, Mohamed M.
Ibrahim, Magda T.
El-Rheem, Gehad Abd
Aly, Omar M.
Abd El-kader, Adel M.
Youssif, Khayrya A.
Abdelmohsen, Usama Ramadan
author_sort Abd El-Mordy, Fatma M.
collection PubMed
description SARS-CoV-2 is a novel coronavirus that was first identified during the outbreak in Wuhan, China in 2019. It is an acute respiratory illness that can transfer among human beings. Natural products can provide a rich resource for novel antiviral drugs. They can interfere with viral proteins such as viral proteases, polymerases, and entry proteins. Several naturally occurring flavonoids were reported to have antiviral activity against different types of RNA and DNA viruses. A methanolic extract of Manilkara hexandra (Roxb.) Dubard leaves is rich in phenolic compounds, mainly flavonoids. Metabolic profiling of the secondary metabolites of Manilkara hexandra (Roxb.) Dubard leaves methanolic extract (MLME), and bark ethyl acetate (MBEE) extract using LC-HRESIMS resulted in the isolation of 18 compounds belonging to a variety of constituents, among which phenolic compounds, flavones, flavonol glycosides and triterpenes were predominant. Besides, four compounds (I–IV) were isolated and identified as myricetin I, myricitrin II, mearnsitrin III, and mearnsetin-3-O-β-d-rutinoside IV (compound IV is isolated for the first time from genus Manilkara) and dereplicated in a metabolomic study as compounds 3, 5, 6, and 12, respectively. The molecular docking study showed that rutin, myricitrin, mearnsitrin, and quercetin 3-O-β-d-glucoside have strong interaction with SARS-CoV-2 protease with high binding energy of −8.2072, −7.1973, −7.5855, and −7.6750, respectively. Interestingly, the results proved that rutin which is a citrus flavonoid glycoside exhibits the strongest inhibition effect to the SARS-CoV-2 protease enzyme. Consequently, it can contribute to developing an effective antiviral drug lead against the SARS-CoV-2 pandemic.
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spelling pubmed-90565682022-05-04 Inhibition of SARS-CoV-2 main protease by phenolic compounds from Manilkara hexandra (Roxb.) Dubard assisted by metabolite profiling and in silico virtual screening Abd El-Mordy, Fatma M. El-Hamouly, Mohamed M. Ibrahim, Magda T. El-Rheem, Gehad Abd Aly, Omar M. Abd El-kader, Adel M. Youssif, Khayrya A. Abdelmohsen, Usama Ramadan RSC Adv Chemistry SARS-CoV-2 is a novel coronavirus that was first identified during the outbreak in Wuhan, China in 2019. It is an acute respiratory illness that can transfer among human beings. Natural products can provide a rich resource for novel antiviral drugs. They can interfere with viral proteins such as viral proteases, polymerases, and entry proteins. Several naturally occurring flavonoids were reported to have antiviral activity against different types of RNA and DNA viruses. A methanolic extract of Manilkara hexandra (Roxb.) Dubard leaves is rich in phenolic compounds, mainly flavonoids. Metabolic profiling of the secondary metabolites of Manilkara hexandra (Roxb.) Dubard leaves methanolic extract (MLME), and bark ethyl acetate (MBEE) extract using LC-HRESIMS resulted in the isolation of 18 compounds belonging to a variety of constituents, among which phenolic compounds, flavones, flavonol glycosides and triterpenes were predominant. Besides, four compounds (I–IV) were isolated and identified as myricetin I, myricitrin II, mearnsitrin III, and mearnsetin-3-O-β-d-rutinoside IV (compound IV is isolated for the first time from genus Manilkara) and dereplicated in a metabolomic study as compounds 3, 5, 6, and 12, respectively. The molecular docking study showed that rutin, myricitrin, mearnsitrin, and quercetin 3-O-β-d-glucoside have strong interaction with SARS-CoV-2 protease with high binding energy of −8.2072, −7.1973, −7.5855, and −7.6750, respectively. Interestingly, the results proved that rutin which is a citrus flavonoid glycoside exhibits the strongest inhibition effect to the SARS-CoV-2 protease enzyme. Consequently, it can contribute to developing an effective antiviral drug lead against the SARS-CoV-2 pandemic. The Royal Society of Chemistry 2020-08-28 /pmc/articles/PMC9056568/ /pubmed/35518160 http://dx.doi.org/10.1039/d0ra05679k Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Abd El-Mordy, Fatma M.
El-Hamouly, Mohamed M.
Ibrahim, Magda T.
El-Rheem, Gehad Abd
Aly, Omar M.
Abd El-kader, Adel M.
Youssif, Khayrya A.
Abdelmohsen, Usama Ramadan
Inhibition of SARS-CoV-2 main protease by phenolic compounds from Manilkara hexandra (Roxb.) Dubard assisted by metabolite profiling and in silico virtual screening
title Inhibition of SARS-CoV-2 main protease by phenolic compounds from Manilkara hexandra (Roxb.) Dubard assisted by metabolite profiling and in silico virtual screening
title_full Inhibition of SARS-CoV-2 main protease by phenolic compounds from Manilkara hexandra (Roxb.) Dubard assisted by metabolite profiling and in silico virtual screening
title_fullStr Inhibition of SARS-CoV-2 main protease by phenolic compounds from Manilkara hexandra (Roxb.) Dubard assisted by metabolite profiling and in silico virtual screening
title_full_unstemmed Inhibition of SARS-CoV-2 main protease by phenolic compounds from Manilkara hexandra (Roxb.) Dubard assisted by metabolite profiling and in silico virtual screening
title_short Inhibition of SARS-CoV-2 main protease by phenolic compounds from Manilkara hexandra (Roxb.) Dubard assisted by metabolite profiling and in silico virtual screening
title_sort inhibition of sars-cov-2 main protease by phenolic compounds from manilkara hexandra (roxb.) dubard assisted by metabolite profiling and in silico virtual screening
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9056568/
https://www.ncbi.nlm.nih.gov/pubmed/35518160
http://dx.doi.org/10.1039/d0ra05679k
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