Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection

Abstract A new and more aggressive strain of coronavirus, known as SARS-CoV-2, which is highly contagious, has rapidly spread across the planet within a short period of time. Due to its high transmission rate and the significant time–space between infection and manifestation of symptoms, the WHO rec...

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Autores principales:	Letícia C. Assis, Alexandre A. de Castro, João P. A. de Jesus, Eugenie Nepovimova, Kamil Kuca, Teodorico C. Ramalho, Felipe A. La Porta
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/b2a37efbac0847ef8d29d58994fdd7ee
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spelling	oai:doaj.org-article:b2a37efbac0847ef8d29d58994fdd7ee2021-12-02T17:04:59ZComputational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection10.1038/s41598-021-85280-92045-2322https://doaj.org/article/b2a37efbac0847ef8d29d58994fdd7ee2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-85280-9https://doaj.org/toc/2045-2322Abstract A new and more aggressive strain of coronavirus, known as SARS-CoV-2, which is highly contagious, has rapidly spread across the planet within a short period of time. Due to its high transmission rate and the significant time–space between infection and manifestation of symptoms, the WHO recently declared this a pandemic. Because of the exponentially growing number of new cases of both infections and deaths, development of new therapeutic options to help fight this pandemic is urgently needed. The target molecules of this study were the nitro derivatives of quinoline and quinoline N-oxide. Computational design at the DFT level, docking studies, and molecular dynamics methods as a well-reasoned strategy will aid in elucidating the fundamental physicochemical properties and molecular functions of a diversity of compounds, directly accelerating the process of discovering new drugs. In this study, we discovered isomers based on the nitro derivatives of quinoline and quinoline N-oxide, which are biologically active compounds and may be low-cost alternatives for the treatment of infections induced by SARS-CoV-2.Letícia C. AssisAlexandre A. de CastroJoão P. A. de JesusEugenie NepovimovaKamil KucaTeodorico C. RamalhoFelipe A. La PortaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Letícia C. Assis Alexandre A. de Castro João P. A. de Jesus Eugenie Nepovimova Kamil Kuca Teodorico C. Ramalho Felipe A. La Porta Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection
description	Abstract A new and more aggressive strain of coronavirus, known as SARS-CoV-2, which is highly contagious, has rapidly spread across the planet within a short period of time. Due to its high transmission rate and the significant time–space between infection and manifestation of symptoms, the WHO recently declared this a pandemic. Because of the exponentially growing number of new cases of both infections and deaths, development of new therapeutic options to help fight this pandemic is urgently needed. The target molecules of this study were the nitro derivatives of quinoline and quinoline N-oxide. Computational design at the DFT level, docking studies, and molecular dynamics methods as a well-reasoned strategy will aid in elucidating the fundamental physicochemical properties and molecular functions of a diversity of compounds, directly accelerating the process of discovering new drugs. In this study, we discovered isomers based on the nitro derivatives of quinoline and quinoline N-oxide, which are biologically active compounds and may be low-cost alternatives for the treatment of infections induced by SARS-CoV-2.
format	article
author	Letícia C. Assis Alexandre A. de Castro João P. A. de Jesus Eugenie Nepovimova Kamil Kuca Teodorico C. Ramalho Felipe A. La Porta
author_facet	Letícia C. Assis Alexandre A. de Castro João P. A. de Jesus Eugenie Nepovimova Kamil Kuca Teodorico C. Ramalho Felipe A. La Porta
author_sort	Letícia C. Assis
title	Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection
title_short	Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection
title_full	Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection
title_fullStr	Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection
title_full_unstemmed	Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection
title_sort	computational evidence for nitro derivatives of quinoline and quinoline n-oxide as low-cost alternative for the treatment of sars-cov-2 infection
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b2a37efbac0847ef8d29d58994fdd7ee
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Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection

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