Pharmacokinetic properties and potential inhibition of tyrosine kinase of phenolic caffeates
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | por |
Título da fonte: | Research, Society and Development |
Texto Completo: | https://rsdjournal.org/index.php/rsd/article/view/1890 |
Resumo: | According to the National Cancer Institute, 582.590 new cases of cancer were registered in Brazil in 2018, constituting a public health problem. This picture progressively stimulates research and development (R&D) of new antineoplastic agents. However, the R&D process is disrupted and costly when carried out by application methods, so the in silico approach is shown as a viable alternative to these methodologies, making it less expensive and collapsed. In this perspective, the objective of this work was to develop an in silico study aiming to evaluate the pharmacokinetic properties and the potential of tyrosine kinase inhibition of phenolic derivatives of caffeic acid, which are the natural products that are highlighted by their therapeutic potential. According to the results obtained, the compounds used for analysis of the molecular and pharmacokinetic properties of drug candidates. The molecular anchorage study showed that caffeic acid phenol, p-salicildehyde and carvacrol interacted in active site of tyrosine kinase with energy, in kcal.mol-1, of -99.20, -88.07 and -99.90, respectively. By considering, the three phenolic caffeates indicated have potential for tyrosine kinase inhibition and are candidates for antineoplastic agents. |
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Pharmacokinetic properties and potential inhibition of tyrosine kinase of phenolic caffeatesPropiedades farmacocinéticas y potencial de inhibición de la tirosina quinasa de los cafeatos fenólicosPropriedades farmacocinéticas e potencial de inibição de tirosina quinase de cafeatos fenólicosEstudio in silicoHíbridos de ácido cafeicoInhibición enzimática.Estudo in silicoHíbridos de ácido cafeicoInibição enzimática.In silico studyCaffeic acid hybridsEnzymatic Inhibition.According to the National Cancer Institute, 582.590 new cases of cancer were registered in Brazil in 2018, constituting a public health problem. This picture progressively stimulates research and development (R&D) of new antineoplastic agents. However, the R&D process is disrupted and costly when carried out by application methods, so the in silico approach is shown as a viable alternative to these methodologies, making it less expensive and collapsed. In this perspective, the objective of this work was to develop an in silico study aiming to evaluate the pharmacokinetic properties and the potential of tyrosine kinase inhibition of phenolic derivatives of caffeic acid, which are the natural products that are highlighted by their therapeutic potential. According to the results obtained, the compounds used for analysis of the molecular and pharmacokinetic properties of drug candidates. The molecular anchorage study showed that caffeic acid phenol, p-salicildehyde and carvacrol interacted in active site of tyrosine kinase with energy, in kcal.mol-1, of -99.20, -88.07 and -99.90, respectively. By considering, the three phenolic caffeates indicated have potential for tyrosine kinase inhibition and are candidates for antineoplastic agents.Según el Instituto Nacional del Cáncer (INCA), en 2018 se registraron 582.590 nuevos casos de cáncer en Brasil, lo que constituye un problema de salud pública. Esta imagen estimula progresivamente la investigación y el desarrollo de nuevos agentes antineoplásicos. Sin embargo, el proceso de investigación y desarrollo lleva mucho tiempo y es costoso cuando se lleva a cabo mediante métodos convencionales, por lo que el enfoque in silico ha demostrado ser una alternativa viable a estas metodologías, haciéndolo menos costoso y lento. En esta perspectiva, el objetivo de este trabajo fue desarrollar un estudio in silico para evaluar las propiedades farmacocinéticas y el potencial de inhibición de la tirosina quinasa de los derivados fenólicos del ácido cafeico, que son productos naturales que destacan por su potencial terapéutico. Según los resultados obtenidos, los compuestos sometidos a análisis presentaron propiedades moleculares y farmacocinéticas consistentes con fármacos candidatos. El estudio de anclaje molecular mostró que los derivados de fenol, p-salicilaldehído y carvacrol del ácido cafeico interactuaron en el sitio activo de la tirosina quinasa com energía, en kcal.mol-1, fue -99.20, -88.07 y -99.90, respectivamente. Por lo tanto, los tres cafeatos fenólicos mencionados indicaron potencial para la inhibición de la tirosina quinasa y son candidatos para agentes antineoplásicos.De acordo com o Instituto Nacional do Câncer (INCA), em 2018 foram registrados 582.590 novos casos de neoplasias no Brasil, configurando-se um problema de saúde pública. Esse quadro estimula a pesquisa e desenvolvimento (P&D) de novos agentes antineoplásicos. No entanto, o processo de P&D é demorado e de alto custo quando realizado por métodos convencionais, de modo que a abordagem in silico tem se mostrado uma alternativa viável a essas metodologias, tornando-o menos dispendioso e demorado. Nessa perspectiva, o objetivo deste trabalho foi desenvolver um estudo in silico com intuito de avaliar as propriedades farmacocinéticas e o potencial de inibição de tirosina quinase de derivados fenólicos do ácido cafeico, que são produtos naturais que se destacam pelo seu potencial terapêutico. Conforme os resultados obtidos, os compostos submetidos à análise apresentaram propriedades moleculares e farmacocinéticas condizentes para candidatos à fármacos. O estudo de ancoragem molecular mostrou que os derivados fenol, p-salicilaldeído e carvacrol do ácido cafeico interagiram no sítio ativo da tirosina quinase com energia, em kcal.mol-1, foi -99,20, -88,07 e -99,90, respectivamente. Por conseguinte, os três cafeatos fenólicos mencionados apontaram potencial de inibição de tirosina quinase e são candidatos à agentes antineoplásicos.Research, Society and Development2020-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/189010.33448/rsd-v9i1.1890Research, Society and Development; Vol. 9 No. 1; e188911890Research, Society and Development; Vol. 9 Núm. 1; e188911890Research, Society and Development; v. 9 n. 1; e1889118902525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIporhttps://rsdjournal.org/index.php/rsd/article/view/1890/1585Copyright (c) 2020 Bruno Pereira Gabriel, Mayara Fernanda Strada, Rafaelle Bonzanini Romero, Adriano Lopes Romeroinfo:eu-repo/semantics/openAccessGabriel, Bruno PereiraStrada, Mayara FernandaRomero, Rafaelle BonzaniniRomero, Adriano Lopes2020-08-19T03:04:08Zoai:ojs.pkp.sfu.ca:article/1890Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:26:45.702575Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false |
dc.title.none.fl_str_mv |
Pharmacokinetic properties and potential inhibition of tyrosine kinase of phenolic caffeates Propiedades farmacocinéticas y potencial de inhibición de la tirosina quinasa de los cafeatos fenólicos Propriedades farmacocinéticas e potencial de inibição de tirosina quinase de cafeatos fenólicos |
title |
Pharmacokinetic properties and potential inhibition of tyrosine kinase of phenolic caffeates |
spellingShingle |
Pharmacokinetic properties and potential inhibition of tyrosine kinase of phenolic caffeates Gabriel, Bruno Pereira Estudio in silico Híbridos de ácido cafeico Inhibición enzimática. Estudo in silico Híbridos de ácido cafeico Inibição enzimática. In silico study Caffeic acid hybrids Enzymatic Inhibition. |
title_short |
Pharmacokinetic properties and potential inhibition of tyrosine kinase of phenolic caffeates |
title_full |
Pharmacokinetic properties and potential inhibition of tyrosine kinase of phenolic caffeates |
title_fullStr |
Pharmacokinetic properties and potential inhibition of tyrosine kinase of phenolic caffeates |
title_full_unstemmed |
Pharmacokinetic properties and potential inhibition of tyrosine kinase of phenolic caffeates |
title_sort |
Pharmacokinetic properties and potential inhibition of tyrosine kinase of phenolic caffeates |
author |
Gabriel, Bruno Pereira |
author_facet |
Gabriel, Bruno Pereira Strada, Mayara Fernanda Romero, Rafaelle Bonzanini Romero, Adriano Lopes |
author_role |
author |
author2 |
Strada, Mayara Fernanda Romero, Rafaelle Bonzanini Romero, Adriano Lopes |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Gabriel, Bruno Pereira Strada, Mayara Fernanda Romero, Rafaelle Bonzanini Romero, Adriano Lopes |
dc.subject.por.fl_str_mv |
Estudio in silico Híbridos de ácido cafeico Inhibición enzimática. Estudo in silico Híbridos de ácido cafeico Inibição enzimática. In silico study Caffeic acid hybrids Enzymatic Inhibition. |
topic |
Estudio in silico Híbridos de ácido cafeico Inhibición enzimática. Estudo in silico Híbridos de ácido cafeico Inibição enzimática. In silico study Caffeic acid hybrids Enzymatic Inhibition. |
description |
According to the National Cancer Institute, 582.590 new cases of cancer were registered in Brazil in 2018, constituting a public health problem. This picture progressively stimulates research and development (R&D) of new antineoplastic agents. However, the R&D process is disrupted and costly when carried out by application methods, so the in silico approach is shown as a viable alternative to these methodologies, making it less expensive and collapsed. In this perspective, the objective of this work was to develop an in silico study aiming to evaluate the pharmacokinetic properties and the potential of tyrosine kinase inhibition of phenolic derivatives of caffeic acid, which are the natural products that are highlighted by their therapeutic potential. According to the results obtained, the compounds used for analysis of the molecular and pharmacokinetic properties of drug candidates. The molecular anchorage study showed that caffeic acid phenol, p-salicildehyde and carvacrol interacted in active site of tyrosine kinase with energy, in kcal.mol-1, of -99.20, -88.07 and -99.90, respectively. By considering, the three phenolic caffeates indicated have potential for tyrosine kinase inhibition and are candidates for antineoplastic agents. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-01-01 |
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/1890 10.33448/rsd-v9i1.1890 |
url |
https://rsdjournal.org/index.php/rsd/article/view/1890 |
identifier_str_mv |
10.33448/rsd-v9i1.1890 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
https://rsdjournal.org/index.php/rsd/article/view/1890/1585 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
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. 9 No. 1; e188911890 Research, Society and Development; Vol. 9 Núm. 1; e188911890 Research, Society and Development; v. 9 n. 1; e188911890 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 |
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1797052644816060416 |