Curcumins and its derivatives as potential inhibitors of New Coronavirus (COVID-19) main protease: an in silico strategy
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Research, Society and Development |
Texto Completo: | https://rsdjournal.org/index.php/rsd/article/view/24334 |
Resumo: | Coronavirus (COVID-19) disease outbreak caused a worldwide pandemic with a powerful lethal potential and still, there is no specific treatment to it. Natural bioactive molecules like curcumins were investigated in this work aiming to block the active site of COVID-19 Main protease (Mpro), since they present several biological activities, being more suitable in terms of fewer side effects, once this disease overloads the immune system of patients. Hereby, curcumin and several derivatives were screened for their ability to react with Mpro receptors (PDB: 6LU7). N3, Azithromycin (AZT), and Baracitinib (BRT) were evaluated as positive controls and in combined therapeutics possibilities with curcumins. N3, AZT, and BRT bound to different protein receptors, and also it was observed that N3 bound in the same site as hexahydrocurcumin and curcumin glucuronide bound at the AZT’s site and bisdemethoxycurcumin, curcumin, curcumin sulfate, cyclocurcumin, demethoxycurcumin, dihydrocurcumin and hexahydrocurcuminol bound at BRT’s site. All molecules analyzed have high force interaction fields. Once the viral activity is mainly intracellular, these compounds also were evaluated for their hydropathic abilities. All molecules were classified and considered capable of membrane cell invading. These results suggest that the therapeutic approach of the curcumin derivatives associated with AZT and the antiviral inhibitor N3 is promissory for future evaluation of their synergism in in vitro and in vivo tests to define their additional viability in the treatment of COVID-19. |
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Curcumins and its derivatives as potential inhibitors of New Coronavirus (COVID-19) main protease: an in silico strategyCurcuminas y sus derivados como potenciales inhibidores de la proteasa principal del Nuevo Coronavirus (COVID-19): una estrategia in silicoCurcuminas e seus derivados como potenciais inibidores da principal protease do Novo Coronavírus (COVID-19): uma estratégia in silicoSARS-CoV-23CLproAbordagem de novas ferramentas terapêuticasProdutos naturais.SARS-CoV-23CLproAproximación a nuevas herramientas terapéuticasProductos naturales.SARS-CoV-23CLproNew therapeutic tools approachNatural products.Coronavirus (COVID-19) disease outbreak caused a worldwide pandemic with a powerful lethal potential and still, there is no specific treatment to it. Natural bioactive molecules like curcumins were investigated in this work aiming to block the active site of COVID-19 Main protease (Mpro), since they present several biological activities, being more suitable in terms of fewer side effects, once this disease overloads the immune system of patients. Hereby, curcumin and several derivatives were screened for their ability to react with Mpro receptors (PDB: 6LU7). N3, Azithromycin (AZT), and Baracitinib (BRT) were evaluated as positive controls and in combined therapeutics possibilities with curcumins. N3, AZT, and BRT bound to different protein receptors, and also it was observed that N3 bound in the same site as hexahydrocurcumin and curcumin glucuronide bound at the AZT’s site and bisdemethoxycurcumin, curcumin, curcumin sulfate, cyclocurcumin, demethoxycurcumin, dihydrocurcumin and hexahydrocurcuminol bound at BRT’s site. All molecules analyzed have high force interaction fields. Once the viral activity is mainly intracellular, these compounds also were evaluated for their hydropathic abilities. All molecules were classified and considered capable of membrane cell invading. These results suggest that the therapeutic approach of the curcumin derivatives associated with AZT and the antiviral inhibitor N3 is promissory for future evaluation of their synergism in in vitro and in vivo tests to define their additional viability in the treatment of COVID-19.El brote de la enfermedad por coronavirus (COVID-19) ha provocado una pandemia mundial con un poderoso potencial letal y sigue sin un tratamiento específico. En este trabajo se investigaron moléculas bioactivas naturales como las curcuminas, que tienen varias actividades biológicas, con el objetivo de bloquear el sitio activo de la proteasa principal (Mpro) del COVID-19. Através de esto, se evaluó la capacidad de la curcumina y varios derivados para reaccionar con los receptores de la proteína Mpro (PDB: 6LU7). Se evaluaron N3, azitromicina (AZT) y baracitinib (BRT) como controles positivos y en combinación de posibilidades terapéuticas con curcuminas. N3, AZT y BRT se unieron a diferentes receptores de proteínas, y también se observó que N3 se unió en el mismo sitio que la hexahidrocurcumina y el glucurónido de curcumina se unió en el sitio AZT y bisdemetoxicurcumina, curcumina, sulfato de curcumina, ciclocurcumina, desmetoxicurcumina y hexahidrocurcumina en el sitio BRT. Todas las moléculas analizadas tienen campos de interacción de alta resistencia. Dado que la actividad viral es principalmente intracelular, estos compuestos también se evaluaron por sus capacidades hidropáticas. Todas las moléculas fueron clasificadas y consideradas capaces de invadir las membranas celulares. Estos resultados sugieren que el enfoque terapéutico de los derivados de la curcumina asociados con AZT y el inhibidor antivírico N3 es prometedor para la evaluación futura de su sinergia en pruebas in vitro e in vivo para definir su viabilidad adicional en el tratamiento de COVID-19.O surto da doença por coronavírus (COVID-19) causou uma pandemia mundial com poderoso potencial letal e, ainda, segue seu curso sem tratamento especifico. Moléculas bioativas naturais como as curcuminas foram investigadas neste trabalho com o objetivo de bloquear o sítio ativo da protease principal (Mpro) da COVID-19, por apresentarem diversas atividades biológicas, sendo mais adequadas em termos de menos efeitos colaterais, uma vez que esta doença sobrecarrega o sistema imunológico dos pacientes. Por meio deste, a curcumina e vários derivados foram avaliados quanto à sua capacidade de reagir com os receptores da proteína Mpro (PDB: 6LU7). N3, azitromicina (AZT) e baracitinib (BRT) foram avaliados como controles positivos e em possibilidades terapêuticas combinadas com curcuminas. N3, AZT e BRT ligaram-se a diferentes receptores de proteínas, e também foi observado que N3 ligou-se no mesmo local que a hexahidrocurcumina e o glucuronídeo de curcumina ligou-se ao local do AZT e bisdemetoxicurcumina, curcumina, sulfato de curcumina, ciclocurcumina, desmetoxicurcumina e hexa-hidrocurcumina no sitio do BRT. Todas as moléculas analisadas têm campos de interação de alta força. Uma vez que a atividade viral é principalmente intracelular, esses compostos também foram avaliados quanto às suas capacidades hidropáticas. Todas as moléculas foram classificadas e consideradas capazes de invadir as membranas celulares. Esses resultados sugerem que a abordagem terapêutica dos derivados da curcumina associados ao AZT e ao inibidor antiviral N3 é promissora para avaliação futura de seu sinergismo em testes in vitro e in vivo para definir sua viabilidade adicional no tratamento de COVID-19.Research, Society and Development2022-01-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/2433410.33448/rsd-v11i1.24334Research, Society and Development; Vol. 11 No. 1; e6511124334Research, Society and Development; Vol. 11 Núm. 1; e6511124334Research, Society and Development; v. 11 n. 1; e65111243342525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIenghttps://rsdjournal.org/index.php/rsd/article/view/24334/21633Copyright (c) 2022 Daniela Ribeiro Alves; Matheus Nunes da Rocha; Camila Caldas Oliveira Passos; Márcia Machado Marinho; Emmanuel Silva Marinho; Selene Maia de Moraishttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessAlves, Daniela Ribeiro Rocha, Matheus Nunes da Passos, Camila Caldas Oliveira Marinho, Márcia Machado Marinho, Emmanuel Silva Morais, Selene Maia de 2022-01-16T18:08:18Zoai:ojs.pkp.sfu.ca:article/24334Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:42:55.534400Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false |
dc.title.none.fl_str_mv |
Curcumins and its derivatives as potential inhibitors of New Coronavirus (COVID-19) main protease: an in silico strategy Curcuminas y sus derivados como potenciales inhibidores de la proteasa principal del Nuevo Coronavirus (COVID-19): una estrategia in silico Curcuminas e seus derivados como potenciais inibidores da principal protease do Novo Coronavírus (COVID-19): uma estratégia in silico |
title |
Curcumins and its derivatives as potential inhibitors of New Coronavirus (COVID-19) main protease: an in silico strategy |
spellingShingle |
Curcumins and its derivatives as potential inhibitors of New Coronavirus (COVID-19) main protease: an in silico strategy Alves, Daniela Ribeiro SARS-CoV-2 3CLpro Abordagem de novas ferramentas terapêuticas Produtos naturais. SARS-CoV-2 3CLpro Aproximación a nuevas herramientas terapéuticas Productos naturales. SARS-CoV-2 3CLpro New therapeutic tools approach Natural products. |
title_short |
Curcumins and its derivatives as potential inhibitors of New Coronavirus (COVID-19) main protease: an in silico strategy |
title_full |
Curcumins and its derivatives as potential inhibitors of New Coronavirus (COVID-19) main protease: an in silico strategy |
title_fullStr |
Curcumins and its derivatives as potential inhibitors of New Coronavirus (COVID-19) main protease: an in silico strategy |
title_full_unstemmed |
Curcumins and its derivatives as potential inhibitors of New Coronavirus (COVID-19) main protease: an in silico strategy |
title_sort |
Curcumins and its derivatives as potential inhibitors of New Coronavirus (COVID-19) main protease: an in silico strategy |
author |
Alves, Daniela Ribeiro |
author_facet |
Alves, Daniela Ribeiro Rocha, Matheus Nunes da Passos, Camila Caldas Oliveira Marinho, Márcia Machado Marinho, Emmanuel Silva Morais, Selene Maia de |
author_role |
author |
author2 |
Rocha, Matheus Nunes da Passos, Camila Caldas Oliveira Marinho, Márcia Machado Marinho, Emmanuel Silva Morais, Selene Maia de |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Alves, Daniela Ribeiro Rocha, Matheus Nunes da Passos, Camila Caldas Oliveira Marinho, Márcia Machado Marinho, Emmanuel Silva Morais, Selene Maia de |
dc.subject.por.fl_str_mv |
SARS-CoV-2 3CLpro Abordagem de novas ferramentas terapêuticas Produtos naturais. SARS-CoV-2 3CLpro Aproximación a nuevas herramientas terapéuticas Productos naturales. SARS-CoV-2 3CLpro New therapeutic tools approach Natural products. |
topic |
SARS-CoV-2 3CLpro Abordagem de novas ferramentas terapêuticas Produtos naturais. SARS-CoV-2 3CLpro Aproximación a nuevas herramientas terapéuticas Productos naturales. SARS-CoV-2 3CLpro New therapeutic tools approach Natural products. |
description |
Coronavirus (COVID-19) disease outbreak caused a worldwide pandemic with a powerful lethal potential and still, there is no specific treatment to it. Natural bioactive molecules like curcumins were investigated in this work aiming to block the active site of COVID-19 Main protease (Mpro), since they present several biological activities, being more suitable in terms of fewer side effects, once this disease overloads the immune system of patients. Hereby, curcumin and several derivatives were screened for their ability to react with Mpro receptors (PDB: 6LU7). N3, Azithromycin (AZT), and Baracitinib (BRT) were evaluated as positive controls and in combined therapeutics possibilities with curcumins. N3, AZT, and BRT bound to different protein receptors, and also it was observed that N3 bound in the same site as hexahydrocurcumin and curcumin glucuronide bound at the AZT’s site and bisdemethoxycurcumin, curcumin, curcumin sulfate, cyclocurcumin, demethoxycurcumin, dihydrocurcumin and hexahydrocurcuminol bound at BRT’s site. All molecules analyzed have high force interaction fields. Once the viral activity is mainly intracellular, these compounds also were evaluated for their hydropathic abilities. All molecules were classified and considered capable of membrane cell invading. These results suggest that the therapeutic approach of the curcumin derivatives associated with AZT and the antiviral inhibitor N3 is promissory for future evaluation of their synergism in in vitro and in vivo tests to define their additional viability in the treatment of COVID-19. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-01-02 |
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/24334 10.33448/rsd-v11i1.24334 |
url |
https://rsdjournal.org/index.php/rsd/article/view/24334 |
identifier_str_mv |
10.33448/rsd-v11i1.24334 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://rsdjournal.org/index.php/rsd/article/view/24334/21633 |
dc.rights.driver.fl_str_mv |
https://creativecommons.org/licenses/by/4.0 info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
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. 11 No. 1; e6511124334 Research, Society and Development; Vol. 11 Núm. 1; e6511124334 Research, Society and Development; v. 11 n. 1; e6511124334 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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1797052699703771136 |