Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease

COVID-19 pandemic is the biggest public health problem of the century so far.The main protease (Mpro) is one of the main enzymes studied as a pharmacological target. In this context, the present work aimed to perform a virtual screening of possible inhibitors against the enzyme Mpro, having limonoid...

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Autores principales: de Oliveira, Victor Moreira, Marinho, Márcia Machado, Magalhães, Emanuel Paula, de Menezes, Ramon Róseo Paula Pessoa Bezerra, Sampaio, Tiago Lima, Costa Martins, Alice Maria, dos Santos, Hélcio Silva, Marinho, Emmanuel Silva
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Indian Chemical Society. Published by Elsevier B.V. 2021
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Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8442302/
http://dx.doi.org/10.1016/j.jics.2021.100157
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author de Oliveira, Victor Moreira
Marinho, Márcia Machado
Magalhães, Emanuel Paula
de Menezes, Ramon Róseo Paula Pessoa Bezerra
Sampaio, Tiago Lima
Costa Martins, Alice Maria
dos Santos, Hélcio Silva
Marinho, Emmanuel Silva
author_facet de Oliveira, Victor Moreira
Marinho, Márcia Machado
Magalhães, Emanuel Paula
de Menezes, Ramon Róseo Paula Pessoa Bezerra
Sampaio, Tiago Lima
Costa Martins, Alice Maria
dos Santos, Hélcio Silva
Marinho, Emmanuel Silva
author_sort de Oliveira, Victor Moreira
collection PubMed
description COVID-19 pandemic is the biggest public health problem of the century so far.The main protease (Mpro) is one of the main enzymes studied as a pharmacological target. In this context, the present work aimed to perform a virtual screening of possible inhibitors against the enzyme Mpro, having limonoids as the main object of research as supposed inhibitors. Molecular docking simulations indicated that limonoids have an affinity to complex with M-pro.However, Limonine and Nimoliciol showed nonspecific and low affinity interactions. In conclusion, Limonoids are substances of natural origin that can be used in the study of new pharmacological tools designed to combat and understand COVID-19.
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spelling pubmed-84423022021-09-15 Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease de Oliveira, Victor Moreira Marinho, Márcia Machado Magalhães, Emanuel Paula de Menezes, Ramon Róseo Paula Pessoa Bezerra Sampaio, Tiago Lima Costa Martins, Alice Maria dos Santos, Hélcio Silva Marinho, Emmanuel Silva Journal of the Indian Chemical Society Article COVID-19 pandemic is the biggest public health problem of the century so far.The main protease (Mpro) is one of the main enzymes studied as a pharmacological target. In this context, the present work aimed to perform a virtual screening of possible inhibitors against the enzyme Mpro, having limonoids as the main object of research as supposed inhibitors. Molecular docking simulations indicated that limonoids have an affinity to complex with M-pro.However, Limonine and Nimoliciol showed nonspecific and low affinity interactions. In conclusion, Limonoids are substances of natural origin that can be used in the study of new pharmacological tools designed to combat and understand COVID-19. Indian Chemical Society. Published by Elsevier B.V. 2021-10 2021-09-15 /pmc/articles/PMC8442302/ http://dx.doi.org/10.1016/j.jics.2021.100157 Text en © 2021 Indian Chemical Society. Published by 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
de Oliveira, Victor Moreira
Marinho, Márcia Machado
Magalhães, Emanuel Paula
de Menezes, Ramon Róseo Paula Pessoa Bezerra
Sampaio, Tiago Lima
Costa Martins, Alice Maria
dos Santos, Hélcio Silva
Marinho, Emmanuel Silva
Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease
title Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease
title_full Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease
title_fullStr Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease
title_full_unstemmed Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease
title_short Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease
title_sort molecular docking identification for the efficacy of natural limonoids against covid-19 virus main protease
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8442302/
http://dx.doi.org/10.1016/j.jics.2021.100157
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