Flavonoids from plants of the Lavandula genus as potential inhibitors of key proteins of SARS-CoV-2

Detalhes bibliográficos
Autor(a) principal: Gomes, José Gabriel Fontenele
Data de Publicação: 2021
Outros Autores: Leite, Neirigelson Ferreira de Barros
Tipo de documento: Artigo
Idioma: por
Título da fonte: Research, Society and Development
Texto Completo: https://rsdjournal.org/index.php/rsd/article/view/20580
Resumo: Objective: to evaluate the profile of interactions between flavonoids against key proteins of SARS-CoV-2 infection, and secondarily, to analyze the properties of these chemical constituents against Lipinski's Rule as potential drug candidates. Methodology: This study is characterized as a quantitative descriptive experimental type, through computational methods, where AutoDock Tools, AutoDock Vina, Biovia Discovery Studio and ChimeraX were used to perform the molecular coupling between the main flavonoids present in plants from the Lavandula genus with the M protein and the complex between the Angiotensin-2 Converting Enzyme and the S protein receptor binding domain of SARS-CoV-2. Results: Analyzing the isolated interactions of each flavonoid with the proteins, it is noted that the compounds showed more favorable interactions with the Angiotensin 2 Converting Enzyme and the receptor binding domain. For Lipinski's rule, Delphinidin presented two violations, being considered, in this context, an unpromising molecule. Conclusion: It is concluded, therefore, that flavonoids in silico present an inhibitory potential for the tested proteins, being more favorable to the Angiotensin 2 Converting Enzyme complex with the receptor binding domain. In view of Lipinski's rule, only Delphinidin showed low potential as a drug candidate, however, the use of nanocarriers could circumvent some of its limitations.
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spelling Flavonoids from plants of the Lavandula genus as potential inhibitors of key proteins of SARS-CoV-2Flavonoides de plantas del género Lavandula como inhibidores potenciales de proteínas clave del SARS-CoV-2Flavonoides das plantas do gênero Lavandula como potenciais inibidores de proteínas-chave do SARS-CoV-2SARS-CoV-2ProteinsFlavonoidsIn silico.SARS-CoV-2ProteínasFlavonoidesIn silico.SARS-CoV-2ProteínasFlavonoidesIn silico.Objective: to evaluate the profile of interactions between flavonoids against key proteins of SARS-CoV-2 infection, and secondarily, to analyze the properties of these chemical constituents against Lipinski's Rule as potential drug candidates. Methodology: This study is characterized as a quantitative descriptive experimental type, through computational methods, where AutoDock Tools, AutoDock Vina, Biovia Discovery Studio and ChimeraX were used to perform the molecular coupling between the main flavonoids present in plants from the Lavandula genus with the M protein and the complex between the Angiotensin-2 Converting Enzyme and the S protein receptor binding domain of SARS-CoV-2. Results: Analyzing the isolated interactions of each flavonoid with the proteins, it is noted that the compounds showed more favorable interactions with the Angiotensin 2 Converting Enzyme and the receptor binding domain. For Lipinski's rule, Delphinidin presented two violations, being considered, in this context, an unpromising molecule. Conclusion: It is concluded, therefore, that flavonoids in silico present an inhibitory potential for the tested proteins, being more favorable to the Angiotensin 2 Converting Enzyme complex with the receptor binding domain. In view of Lipinski's rule, only Delphinidin showed low potential as a drug candidate, however, the use of nanocarriers could circumvent some of its limitations.Objetivo: evaluar el perfil de interacciones entre flavonoides frente a proteínas clave de la infección por SARS-CoV-2 y, en segundo lugar, analizar las propiedades de estos constituyentes químicos frente a la regla de Lipinski como posibles fármacos candidatos. Metodología: Este estudio se caracteriza por ser de tipo experimental descriptivo cuantitativo, mediante métodos computacionales, donde se utilizaron AutoDock Tools, AutoDock Vina, Biovia Discovery Studio y ChimeraX para realizar el acoplamiento molecular entre los principales flavonoides presentes en plantas del género Lavandula con la M proteína y el complejo entre la enzima convertidora de angiotensina-2 y el dominio de unión al receptor de proteína S del SARS-CoV-2. Resultados: Al analizar las interacciones aisladas de cada flavonoide con las proteínas, se observa que los compuestos resultaron más favorables con la enzima convertidora de angiotensina 2 y el dominio de unión al receptor. Para la regla de Lipinski, la delfinidina presentó dos violaciones, considerándose, en este contexto, una molécula poco prometedora. Conclusión: Se concluye, por tanto, que los flavonoides in silico presentan un potencial inhibidor de las proteínas ensayadas, siendo más favorables al complejo de la enzima convertidora de angiotensina 2 con el dominio de unión al receptor. En vista de la regla de Lipinski, solo Delphinidin mostró un bajo potencial como candidato a fármaco, sin embargo, el uso de nanoportadores podría eludir algunas de sus limitaciones.Objetivo: avaliar o perfil de interações entre os flavonoides frente às proteínas-chave da infecção pelo SARS-CoV-2, e de modo secundário, objetivou-se analisar as propriedades destes constituintes químicos frente à Regra de Lipinski como potenciais candidatos a fármacos. Metodologia: Este estudo caracteriza-se como do tipo quantitativo descritivo de caráter experimental, através de métodos computacionais, onde foram utilizados os programas AutoDock Tools, AutoDock  Vina, Biovia Discovery Studio e ChimeraX para a realização do acoplamento molecular entre os principais flavonoides presentes nas plantas do gênero Lavandula com a proteína M e o complexo entre a Enzima Conversora de Angiotensina 2 e o domínio de ligação do receptor da proteína S do SARS-CoV-2. Resultados: Analisando-se as interações isoladas de cada flavonoide com as proteínas, nota-se que os compostos apresentaram interações mais favoráveis com a Enzima Conversora de Angiotensina 2 e o domínio de ligação do receptor. Para a regra de Lipinski, a Delfinidina apresentou duas violações, sendo considerada, neste contexto, uma molécula pouco promissora. Conclusão: Conclui-se, portanto, que os flavonoides apresentam in silico um potencial inibitório para as proteínas testadas, sendo mais favorável ao complexo da Enzima Conversora de Angiotensina 2 com o domínio de ligação ao receptor. Frente à regra de Lipinski, apenas a Delfinidina demonstrou baixo potencial para candidata a fármaco, contudo, o uso de nanocarreadores poderia contornar algumas de suas limitações.Research, Society and Development2021-09-23info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/2058010.33448/rsd-v10i12.20580Research, Society and Development; Vol. 10 No. 12; e345101220580Research, Society and Development; Vol. 10 Núm. 12; e345101220580Research, Society and Development; v. 10 n. 12; e3451012205802525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIporhttps://rsdjournal.org/index.php/rsd/article/view/20580/18305Copyright (c) 2021 José Gabriel Fontenele Gomes; Neirigelson Ferreira de Barros Leitehttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessGomes, José Gabriel Fontenele Leite, Neirigelson Ferreira de Barros 2021-11-14T20:26:51Zoai:ojs.pkp.sfu.ca:article/20580Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:40:11.184842Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false
dc.title.none.fl_str_mv Flavonoids from plants of the Lavandula genus as potential inhibitors of key proteins of SARS-CoV-2
Flavonoides de plantas del género Lavandula como inhibidores potenciales de proteínas clave del SARS-CoV-2
Flavonoides das plantas do gênero Lavandula como potenciais inibidores de proteínas-chave do SARS-CoV-2
title Flavonoids from plants of the Lavandula genus as potential inhibitors of key proteins of SARS-CoV-2
spellingShingle Flavonoids from plants of the Lavandula genus as potential inhibitors of key proteins of SARS-CoV-2
Gomes, José Gabriel Fontenele
SARS-CoV-2
Proteins
Flavonoids
In silico.
SARS-CoV-2
Proteínas
Flavonoides
In silico.
SARS-CoV-2
Proteínas
Flavonoides
In silico.
title_short Flavonoids from plants of the Lavandula genus as potential inhibitors of key proteins of SARS-CoV-2
title_full Flavonoids from plants of the Lavandula genus as potential inhibitors of key proteins of SARS-CoV-2
title_fullStr Flavonoids from plants of the Lavandula genus as potential inhibitors of key proteins of SARS-CoV-2
title_full_unstemmed Flavonoids from plants of the Lavandula genus as potential inhibitors of key proteins of SARS-CoV-2
title_sort Flavonoids from plants of the Lavandula genus as potential inhibitors of key proteins of SARS-CoV-2
author Gomes, José Gabriel Fontenele
author_facet Gomes, José Gabriel Fontenele
Leite, Neirigelson Ferreira de Barros
author_role author
author2 Leite, Neirigelson Ferreira de Barros
author2_role author
dc.contributor.author.fl_str_mv Gomes, José Gabriel Fontenele
Leite, Neirigelson Ferreira de Barros
dc.subject.por.fl_str_mv SARS-CoV-2
Proteins
Flavonoids
In silico.
SARS-CoV-2
Proteínas
Flavonoides
In silico.
SARS-CoV-2
Proteínas
Flavonoides
In silico.
topic SARS-CoV-2
Proteins
Flavonoids
In silico.
SARS-CoV-2
Proteínas
Flavonoides
In silico.
SARS-CoV-2
Proteínas
Flavonoides
In silico.
description Objective: to evaluate the profile of interactions between flavonoids against key proteins of SARS-CoV-2 infection, and secondarily, to analyze the properties of these chemical constituents against Lipinski's Rule as potential drug candidates. Methodology: This study is characterized as a quantitative descriptive experimental type, through computational methods, where AutoDock Tools, AutoDock Vina, Biovia Discovery Studio and ChimeraX were used to perform the molecular coupling between the main flavonoids present in plants from the Lavandula genus with the M protein and the complex between the Angiotensin-2 Converting Enzyme and the S protein receptor binding domain of SARS-CoV-2. Results: Analyzing the isolated interactions of each flavonoid with the proteins, it is noted that the compounds showed more favorable interactions with the Angiotensin 2 Converting Enzyme and the receptor binding domain. For Lipinski's rule, Delphinidin presented two violations, being considered, in this context, an unpromising molecule. Conclusion: It is concluded, therefore, that flavonoids in silico present an inhibitory potential for the tested proteins, being more favorable to the Angiotensin 2 Converting Enzyme complex with the receptor binding domain. In view of Lipinski's rule, only Delphinidin showed low potential as a drug candidate, however, the use of nanocarriers could circumvent some of its limitations.
publishDate 2021
dc.date.none.fl_str_mv 2021-09-23
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://rsdjournal.org/index.php/rsd/article/view/20580
10.33448/rsd-v10i12.20580
url https://rsdjournal.org/index.php/rsd/article/view/20580
identifier_str_mv 10.33448/rsd-v10i12.20580
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv https://rsdjournal.org/index.php/rsd/article/view/20580/18305
dc.rights.driver.fl_str_mv Copyright (c) 2021 José Gabriel Fontenele Gomes; Neirigelson Ferreira de Barros Leite
https://creativecommons.org/licenses/by/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Copyright (c) 2021 José Gabriel Fontenele Gomes; Neirigelson Ferreira de Barros Leite
https://creativecommons.org/licenses/by/4.0
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Research, Society and Development
publisher.none.fl_str_mv Research, Society and Development
dc.source.none.fl_str_mv Research, Society and Development; Vol. 10 No. 12; e345101220580
Research, Society and Development; Vol. 10 Núm. 12; e345101220580
Research, Society and Development; v. 10 n. 12; e345101220580
2525-3409
reponame:Research, Society and Development
instname:Universidade Federal de Itajubá (UNIFEI)
instacron:UNIFEI
instname_str Universidade Federal de Itajubá (UNIFEI)
instacron_str UNIFEI
institution UNIFEI
reponame_str Research, Society and Development
collection Research, Society and Development
repository.name.fl_str_mv Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)
repository.mail.fl_str_mv rsd.articles@gmail.com
_version_ 1797052690589548544

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