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Fenoterol and dobutamine as SARS-CoV-2 main protease inhibitors: A virtual screening study

Global health is under heavy threat by a worldwide pandemic caused by a new type of coronavirus (COVID-19) since its rapid spread in China in 2019 [1]. Currently, there are no approved specific drugs and effective treatment for COVID-19 infection, but several available drugs are known to facilitate...

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Autores principales: Bolelli, Kayhan, Ertan-Bolelli, Tugba, Unsalan, Ozan, Altunayar-Unsalan, Cisem
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7550866/
https://www.ncbi.nlm.nih.gov/pubmed/33071354
http://dx.doi.org/10.1016/j.molstruc.2020.129449
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author Bolelli, Kayhan
Ertan-Bolelli, Tugba
Unsalan, Ozan
Altunayar-Unsalan, Cisem
author_facet Bolelli, Kayhan
Ertan-Bolelli, Tugba
Unsalan, Ozan
Altunayar-Unsalan, Cisem
author_sort Bolelli, Kayhan
collection PubMed
description Global health is under heavy threat by a worldwide pandemic caused by a new type of coronavirus (COVID-19) since its rapid spread in China in 2019 [1]. Currently, there are no approved specific drugs and effective treatment for COVID-19 infection, but several available drugs are known to facilitate tentative treatment. Since drug design, development and testing procedures are time-consuming [2], [1], [2], [3], virtual screening studies with the aid of available drug databases take the initiative at this point and save the time. Besides, drug repurposing strategies promises to identify new agents for the novel diseases in a time-critical fashion. In this study, we used structure based virtual screening method on FDA approved drugs and compounds in clinical trials. As a result of this study we choose three most prominent compounds for further studies. Here we show that these three compounds (dobutamine and its two derivatives) can be considered as promising inhibitors for SARS-CoV-2 main protease and results also demonstrate the possible interactions of dobutamine and its derivatives with SARS-CoV-2 main protease (6W63) [6]. Our efforts in this work directly address current urgency of a new drug discovery against COVID-19.
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spelling pubmed-75508662020-10-13 Fenoterol and dobutamine as SARS-CoV-2 main protease inhibitors: A virtual screening study Bolelli, Kayhan Ertan-Bolelli, Tugba Unsalan, Ozan Altunayar-Unsalan, Cisem J Mol Struct Article Global health is under heavy threat by a worldwide pandemic caused by a new type of coronavirus (COVID-19) since its rapid spread in China in 2019 [1]. Currently, there are no approved specific drugs and effective treatment for COVID-19 infection, but several available drugs are known to facilitate tentative treatment. Since drug design, development and testing procedures are time-consuming [2], [1], [2], [3], virtual screening studies with the aid of available drug databases take the initiative at this point and save the time. Besides, drug repurposing strategies promises to identify new agents for the novel diseases in a time-critical fashion. In this study, we used structure based virtual screening method on FDA approved drugs and compounds in clinical trials. As a result of this study we choose three most prominent compounds for further studies. Here we show that these three compounds (dobutamine and its two derivatives) can be considered as promising inhibitors for SARS-CoV-2 main protease and results also demonstrate the possible interactions of dobutamine and its derivatives with SARS-CoV-2 main protease (6W63) [6]. Our efforts in this work directly address current urgency of a new drug discovery against COVID-19. Elsevier B.V. 2021-03-15 2020-10-13 /pmc/articles/PMC7550866/ /pubmed/33071354 http://dx.doi.org/10.1016/j.molstruc.2020.129449 Text en © 2020 Elsevier B.V. All rights reserved. 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 Article
Bolelli, Kayhan
Ertan-Bolelli, Tugba
Unsalan, Ozan
Altunayar-Unsalan, Cisem
Fenoterol and dobutamine as SARS-CoV-2 main protease inhibitors: A virtual screening study
title Fenoterol and dobutamine as SARS-CoV-2 main protease inhibitors: A virtual screening study
title_full Fenoterol and dobutamine as SARS-CoV-2 main protease inhibitors: A virtual screening study
title_fullStr Fenoterol and dobutamine as SARS-CoV-2 main protease inhibitors: A virtual screening study
title_full_unstemmed Fenoterol and dobutamine as SARS-CoV-2 main protease inhibitors: A virtual screening study
title_short Fenoterol and dobutamine as SARS-CoV-2 main protease inhibitors: A virtual screening study
title_sort fenoterol and dobutamine as sars-cov-2 main protease inhibitors: a virtual screening study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7550866/
https://www.ncbi.nlm.nih.gov/pubmed/33071354
http://dx.doi.org/10.1016/j.molstruc.2020.129449
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