An integrated method for optimized identification of effective natural inhibitors against SARS-CoV-2 3CLpro

Abstract The current severe situation of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has not been reversed and posed great threats to global health. Therefore, there is an urgent need to find out effective antiviral drugs. The 3-chymotry...

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Autores principales:	Qi Liao, Ziyu Chen, Yanlin Tao, Beibei Zhang, Xiaojun Wu, Li Yang, Qingzhong Wang, Zhengtao Wang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e3bf5e01a58d45099b95da7f124881fa
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spelling	oai:doaj.org-article:e3bf5e01a58d45099b95da7f124881fa2021-11-28T12:17:55ZAn integrated method for optimized identification of effective natural inhibitors against SARS-CoV-2 3CLpro10.1038/s41598-021-02266-32045-2322https://doaj.org/article/e3bf5e01a58d45099b95da7f124881fa2021-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-02266-3https://doaj.org/toc/2045-2322Abstract The current severe situation of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has not been reversed and posed great threats to global health. Therefore, there is an urgent need to find out effective antiviral drugs. The 3-chymotrypsin-like protease (3CLpro) in SARS-CoV-2 serve as a promising anti-virus target due to its essential role in the regulation of virus reproduction. Here, we report an improved integrated approach to identify effective 3CLpro inhibitors from effective Chinese herbal formulas. With this approach, we identified the 5 natural products (NPs) including narcissoside, kaempferol-3-O-gentiobioside, rutin, vicenin-2 and isoschaftoside as potential anti-SARS-CoV-2 candidates. Subsequent molecular dynamics simulation additionally revealed that these molecules can be tightly bound to 3CLpro and confirmed effectiveness against COVID-19. Moreover, kaempferol-3-o-gentiobioside, vicenin-2 and isoschaftoside were first reported to have SARS-CoV-2 3CLpro inhibitory activity. In summary, this optimized integrated strategy for drug screening can be utilized in the discovery of antiviral drugs to achieve rapid acquisition of drugs with specific effects on antiviral targets.Qi LiaoZiyu ChenYanlin TaoBeibei ZhangXiaojun WuLi YangQingzhong WangZhengtao WangNature 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 Qi Liao Ziyu Chen Yanlin Tao Beibei Zhang Xiaojun Wu Li Yang Qingzhong Wang Zhengtao Wang An integrated method for optimized identification of effective natural inhibitors against SARS-CoV-2 3CLpro
description	Abstract The current severe situation of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has not been reversed and posed great threats to global health. Therefore, there is an urgent need to find out effective antiviral drugs. The 3-chymotrypsin-like protease (3CLpro) in SARS-CoV-2 serve as a promising anti-virus target due to its essential role in the regulation of virus reproduction. Here, we report an improved integrated approach to identify effective 3CLpro inhibitors from effective Chinese herbal formulas. With this approach, we identified the 5 natural products (NPs) including narcissoside, kaempferol-3-O-gentiobioside, rutin, vicenin-2 and isoschaftoside as potential anti-SARS-CoV-2 candidates. Subsequent molecular dynamics simulation additionally revealed that these molecules can be tightly bound to 3CLpro and confirmed effectiveness against COVID-19. Moreover, kaempferol-3-o-gentiobioside, vicenin-2 and isoschaftoside were first reported to have SARS-CoV-2 3CLpro inhibitory activity. In summary, this optimized integrated strategy for drug screening can be utilized in the discovery of antiviral drugs to achieve rapid acquisition of drugs with specific effects on antiviral targets.
format	article
author	Qi Liao Ziyu Chen Yanlin Tao Beibei Zhang Xiaojun Wu Li Yang Qingzhong Wang Zhengtao Wang
author_facet	Qi Liao Ziyu Chen Yanlin Tao Beibei Zhang Xiaojun Wu Li Yang Qingzhong Wang Zhengtao Wang
author_sort	Qi Liao
title	An integrated method for optimized identification of effective natural inhibitors against SARS-CoV-2 3CLpro
title_short	An integrated method for optimized identification of effective natural inhibitors against SARS-CoV-2 3CLpro
title_full	An integrated method for optimized identification of effective natural inhibitors against SARS-CoV-2 3CLpro
title_fullStr	An integrated method for optimized identification of effective natural inhibitors against SARS-CoV-2 3CLpro
title_full_unstemmed	An integrated method for optimized identification of effective natural inhibitors against SARS-CoV-2 3CLpro
title_sort	integrated method for optimized identification of effective natural inhibitors against sars-cov-2 3clpro
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/e3bf5e01a58d45099b95da7f124881fa
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An integrated method for optimized identification of effective natural inhibitors against SARS-CoV-2 3CLpro

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