Cargando…

Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak

Coronavirus Disease 2019 (COVID-19), caused by the novel coronavirus, has spread rapidly across China. Consequently, there is an urgent need to sort and develop novel agents for the prevention and treatment of viral infections. A rapid structure-based virtual screening is used for the evaluation of...

Descripción completa

Detalles Bibliográficos
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Chinese Physical Society and IOP Publishing Ltd 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7351243/
http://dx.doi.org/10.1088/0256-307X/37/5/058701
_version_ 1783557413916377088
collection PubMed
description Coronavirus Disease 2019 (COVID-19), caused by the novel coronavirus, has spread rapidly across China. Consequently, there is an urgent need to sort and develop novel agents for the prevention and treatment of viral infections. A rapid structure-based virtual screening is used for the evaluation of current commercial drugs, with structures of human angiotensin converting enzyme II (ACE2), and viral main protease, spike, envelope, membrane and nucleocapsid proteins. Our results reveal that the reported drugs Arbidol, Chloroquine and Remdesivir may hinder the entry and release of virions through the bindings with ACE2, spike and envelope proteins. Due to the similar binding patterns, NHC (β-d-N4-hydroxycytidine) and Triazavirin are also in prospects for clinical use. Main protease (3CLpro) is likely to be a feasible target of drug design. The screening results to target 3CL-pro reveal that Mitoguazone, Metformin, Biguanide Hydrochloride, Gallic acid, Caffeic acid, Sulfaguanidine and Acetylcysteine seem be possible inhibitors and have potential application in the clinical therapy of COVID-19.
format Online
Article
Text
id pubmed-7351243
institution National Center for Biotechnology Information
language English
publishDate 2020
publisher Chinese Physical Society and IOP Publishing Ltd
record_format MEDLINE/PubMed
spelling pubmed-73512432020-07-10 Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak Chinese Physics Letters Paper Coronavirus Disease 2019 (COVID-19), caused by the novel coronavirus, has spread rapidly across China. Consequently, there is an urgent need to sort and develop novel agents for the prevention and treatment of viral infections. A rapid structure-based virtual screening is used for the evaluation of current commercial drugs, with structures of human angiotensin converting enzyme II (ACE2), and viral main protease, spike, envelope, membrane and nucleocapsid proteins. Our results reveal that the reported drugs Arbidol, Chloroquine and Remdesivir may hinder the entry and release of virions through the bindings with ACE2, spike and envelope proteins. Due to the similar binding patterns, NHC (β-d-N4-hydroxycytidine) and Triazavirin are also in prospects for clinical use. Main protease (3CLpro) is likely to be a feasible target of drug design. The screening results to target 3CL-pro reveal that Mitoguazone, Metformin, Biguanide Hydrochloride, Gallic acid, Caffeic acid, Sulfaguanidine and Acetylcysteine seem be possible inhibitors and have potential application in the clinical therapy of COVID-19. Chinese Physical Society and IOP Publishing Ltd 2020-05 /pmc/articles/PMC7351243/ http://dx.doi.org/10.1088/0256-307X/37/5/058701 Text en © 2020 Chinese Physical Society and IOP Publishing Ltd This article is made available via the PMC Open Access Subset for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source.
spellingShingle Paper
Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak
title Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak
title_full Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak
title_fullStr Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak
title_full_unstemmed Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak
title_short Rapid Structure-Based Screening Informs Potential Agents for Coronavirus Disease (COVID-19) Outbreak
title_sort rapid structure-based screening informs potential agents for coronavirus disease (covid-19) outbreak
topic Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7351243/
http://dx.doi.org/10.1088/0256-307X/37/5/058701
work_keys_str_mv AT rapidstructurebasedscreeninginformspotentialagentsforcoronavirusdiseasecovid19outbreak
AT rapidstructurebasedscreeninginformspotentialagentsforcoronavirusdiseasecovid19outbreak
AT rapidstructurebasedscreeninginformspotentialagentsforcoronavirusdiseasecovid19outbreak
AT rapidstructurebasedscreeninginformspotentialagentsforcoronavirusdiseasecovid19outbreak
AT rapidstructurebasedscreeninginformspotentialagentsforcoronavirusdiseasecovid19outbreak
AT rapidstructurebasedscreeninginformspotentialagentsforcoronavirusdiseasecovid19outbreak
AT rapidstructurebasedscreeninginformspotentialagentsforcoronavirusdiseasecovid19outbreak
AT rapidstructurebasedscreeninginformspotentialagentsforcoronavirusdiseasecovid19outbreak
AT rapidstructurebasedscreeninginformspotentialagentsforcoronavirusdiseasecovid19outbreak