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Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study

The coronaviruses belong to the Coronaviridae family, and one such member, severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), is causing significant destruction around the world in the form of a global pandemic. Although vaccines have been developed, their effectiveness and level of prote...

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Autores principales: Alzamami, Ahmad, Alturki, Norah A., Alghamdi, Youssef Saeed, Ahmad, Shaban, Alshamrani, Saleh, Asiri, Saeed A., Mashraqi, Mutaib M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9025073/
https://www.ncbi.nlm.nih.gov/pubmed/35454354
http://dx.doi.org/10.3390/medicina58040515
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author Alzamami, Ahmad
Alturki, Norah A.
Alghamdi, Youssef Saeed
Ahmad, Shaban
Alshamrani, Saleh
Asiri, Saeed A.
Mashraqi, Mutaib M.
author_facet Alzamami, Ahmad
Alturki, Norah A.
Alghamdi, Youssef Saeed
Ahmad, Shaban
Alshamrani, Saleh
Asiri, Saeed A.
Mashraqi, Mutaib M.
author_sort Alzamami, Ahmad
collection PubMed
description The coronaviruses belong to the Coronaviridae family, and one such member, severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), is causing significant destruction around the world in the form of a global pandemic. Although vaccines have been developed, their effectiveness and level of protection is still a major concern, even after emergency approval from the World Health Organisation (WHO). At the community level, no natural medicine is currently available as a cure. In this study, we screened the vast library from Drug Bank and identified Hemi-Babim and Fenoterol as agents that can work against SARS-CoV-2. Furthermore, we performed molecular dynamics (MD) simulation for both compounds with their respective proteins, providing evidence that the said drugs can work against the MPro and papain-like protease, which are the main drug targets. Inhibiting the action of these targets may lead to retaining the virus. Fenoterol is a beta-2 adrenergic agonist used for the symptomatic treatment of asthma as a bronchodilator and tocolytic. In this study, Hemi-Babim and Fenoterol showed good docking scores of −7.09 and −7.14, respectively, and performed well in molecular dynamics simulation studies. Re-purposing the above medications has huge potential, as their effects are already well-proven and under public utilisation for asthma-related problems. Hence, after the comprehensive pipeline of molecular docking, MMGBSA, and MD simulation studies, these drugs can be tested in-vivo for further human utilisation.
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spelling pubmed-90250732022-04-23 Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study Alzamami, Ahmad Alturki, Norah A. Alghamdi, Youssef Saeed Ahmad, Shaban Alshamrani, Saleh Asiri, Saeed A. Mashraqi, Mutaib M. Medicina (Kaunas) Article The coronaviruses belong to the Coronaviridae family, and one such member, severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), is causing significant destruction around the world in the form of a global pandemic. Although vaccines have been developed, their effectiveness and level of protection is still a major concern, even after emergency approval from the World Health Organisation (WHO). At the community level, no natural medicine is currently available as a cure. In this study, we screened the vast library from Drug Bank and identified Hemi-Babim and Fenoterol as agents that can work against SARS-CoV-2. Furthermore, we performed molecular dynamics (MD) simulation for both compounds with their respective proteins, providing evidence that the said drugs can work against the MPro and papain-like protease, which are the main drug targets. Inhibiting the action of these targets may lead to retaining the virus. Fenoterol is a beta-2 adrenergic agonist used for the symptomatic treatment of asthma as a bronchodilator and tocolytic. In this study, Hemi-Babim and Fenoterol showed good docking scores of −7.09 and −7.14, respectively, and performed well in molecular dynamics simulation studies. Re-purposing the above medications has huge potential, as their effects are already well-proven and under public utilisation for asthma-related problems. Hence, after the comprehensive pipeline of molecular docking, MMGBSA, and MD simulation studies, these drugs can be tested in-vivo for further human utilisation. MDPI 2022-04-05 /pmc/articles/PMC9025073/ /pubmed/35454354 http://dx.doi.org/10.3390/medicina58040515 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Alzamami, Ahmad
Alturki, Norah A.
Alghamdi, Youssef Saeed
Ahmad, Shaban
Alshamrani, Saleh
Asiri, Saeed A.
Mashraqi, Mutaib M.
Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study
title Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study
title_full Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study
title_fullStr Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study
title_full_unstemmed Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study
title_short Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study
title_sort hemi-babim and fenoterol as potential inhibitors of mpro and papain-like protease against sars-cov-2: an in-silico study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9025073/
https://www.ncbi.nlm.nih.gov/pubmed/35454354
http://dx.doi.org/10.3390/medicina58040515
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