Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro

Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has received global attention due to the serious threat it poses to public health. Since the outbreak in December 2019, millions of people have been affected and its rapid global spread has l...

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Autores principales:	Rai C. Silva, Humberto F. Freitas, Joaquín M. Campos, Njogu M. Kimani, Carlos H. T. P. Silva, Rosivaldo S. Borges, Samuel S. R. Pita, Cleydson B. R. Santos
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	COVID-19 3CLpro natural products docking molecular dynamics druggability Biology (General) QH301-705.5 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/aa7b0010d9264ea5af6f74e2be54cb9b
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spelling	oai:doaj.org-article:aa7b0010d9264ea5af6f74e2be54cb9b2021-11-11T17:11:51ZNatural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro10.3390/ijms2221117391422-00671661-6596https://doaj.org/article/aa7b0010d9264ea5af6f74e2be54cb9b2021-10-01T00:00:00Zhttps://www.mdpi.com/1422-0067/22/21/11739https://doaj.org/toc/1661-6596https://doaj.org/toc/1422-0067Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has received global attention due to the serious threat it poses to public health. Since the outbreak in December 2019, millions of people have been affected and its rapid global spread has led to an upsurge in the search for treatment. To discover hit compounds that can be used alone or in combination with repositioned drugs, we first analyzed the pharmacokinetic and toxicological properties of natural products from Brazil’s semiarid region. After, we analyzed the site prediction and druggability of the SARS-CoV-2 main protease (Mpro), followed by docking and molecular dynamics simulation. The best SARS-CoV-2 Mpro complexes revealed that other sites were accessed, confirming that our approach could be employed as a suitable starting protocol for ligand prioritization, reinforcing the importance of catalytic cysteine-histidine residues and providing new structural data that could increase the antiviral development mainly against SARS-CoV-2. Here, we selected 10 molecules that could be in vitro assayed in response to COVID-19. Two compounds (b01 and b02) suggest a better potential for interaction with SARS-CoV-2 Mpro and could be further studied.Rai C. SilvaHumberto F. FreitasJoaquín M. CamposNjogu M. KimaniCarlos H. T. P. SilvaRosivaldo S. BorgesSamuel S. R. PitaCleydson B. R. SantosMDPI AGarticleCOVID-193CLpronatural productsdockingmolecular dynamicsdruggabilityBiology (General)QH301-705.5ChemistryQD1-999ENInternational Journal of Molecular Sciences, Vol 22, Iss 11739, p 11739 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	COVID-19 3CLpro natural products docking molecular dynamics druggability Biology (General) QH301-705.5 Chemistry QD1-999
spellingShingle	COVID-19 3CLpro natural products docking molecular dynamics druggability Biology (General) QH301-705.5 Chemistry QD1-999 Rai C. Silva Humberto F. Freitas Joaquín M. Campos Njogu M. Kimani Carlos H. T. P. Silva Rosivaldo S. Borges Samuel S. R. Pita Cleydson B. R. Santos Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro
description	Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has received global attention due to the serious threat it poses to public health. Since the outbreak in December 2019, millions of people have been affected and its rapid global spread has led to an upsurge in the search for treatment. To discover hit compounds that can be used alone or in combination with repositioned drugs, we first analyzed the pharmacokinetic and toxicological properties of natural products from Brazil’s semiarid region. After, we analyzed the site prediction and druggability of the SARS-CoV-2 main protease (Mpro), followed by docking and molecular dynamics simulation. The best SARS-CoV-2 Mpro complexes revealed that other sites were accessed, confirming that our approach could be employed as a suitable starting protocol for ligand prioritization, reinforcing the importance of catalytic cysteine-histidine residues and providing new structural data that could increase the antiviral development mainly against SARS-CoV-2. Here, we selected 10 molecules that could be in vitro assayed in response to COVID-19. Two compounds (b01 and b02) suggest a better potential for interaction with SARS-CoV-2 Mpro and could be further studied.
format	article
author	Rai C. Silva Humberto F. Freitas Joaquín M. Campos Njogu M. Kimani Carlos H. T. P. Silva Rosivaldo S. Borges Samuel S. R. Pita Cleydson B. R. Santos
author_facet	Rai C. Silva Humberto F. Freitas Joaquín M. Campos Njogu M. Kimani Carlos H. T. P. Silva Rosivaldo S. Borges Samuel S. R. Pita Cleydson B. R. Santos
author_sort	Rai C. Silva
title	Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro
title_short	Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro
title_full	Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro
title_fullStr	Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro
title_full_unstemmed	Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro
title_sort	natural products-based drug design against sars-cov-2 mpro 3clpro
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/aa7b0010d9264ea5af6f74e2be54cb9b
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Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro

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