In silic study of alkaloids derived from Catharanthus roseus in the active site of Trypanosoma cruzi by molecular docking

Detalhes bibliográficos
Autor(a) principal: Souza, Janilson Lima
Data de Publicação: 2022
Outros Autores: Lima, Francisco das Chagas Alves, Cruz, Jeferson Vinicius, Almeida, Tiago dos Reis, Silva, Cristhian Brito Bezerra da
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Research, Society and Development
Texto Completo: https://rsdjournal.org/index.php/rsd/article/view/28114
Resumo: Chagas disease is a neglected tropical disease caused by the protozoan Trypanosoma cruzi. Currently only the drugs benznidazole and nifurtimox are used in the treatment of the disease. However, in addition to adverse effects, these drugs have reduced effectiveness, especially for chronic cases of the disease. A viable alternative is the investigation of new drugs from natural products. Catharanthus roseus is a common plant in tropical regions and has more than 130 terpenoids of relevant scientific interest. The present work aimed to investigate natural products in the prospect of new antichagasics drugs. In silico molecular docking were performed for 21 alkaloids derived from Catharanthus roseus in the active site of cruzain, the main cysteine ​​protease of Trypanosoma cruzi. The main results demonstrated the formation of enzyme complexes of considerable stability for the compounds strictosidine (ΔG = -11.23 Kcal.mol-1), ajmalicine (ΔG = -9.59 Kcal.mol-1) and serpentine (ΔG = - 9.28 Kcal.mol-1). These results demonstrated a good enzyme inhibitory activity of cruzain. ADMET and PASS predictions showed promising results for absorption rates and bioavailability. Therefore, the investigated molecules were considered promising in the prospect of new anti-chagasic drugs.
id UNIFEI_4eb251b8fdc576cb43c38c57041f0519
oai_identifier_str oai:ojs.pkp.sfu.ca:article/28114
network_acronym_str UNIFEI
network_name_str Research, Society and Development
repository_id_str
spelling In silic study of alkaloids derived from Catharanthus roseus in the active site of Trypanosoma cruzi by molecular dockingEstudio in silico de alcalóides derivados da Catharantus roseus en el sitio activo de Trypanosoma cruzi mediante anclaje molecularEstudo in silico de alcalóides derivados da Catharantus roseus em sítio ativo do Trypanossoma cruzi via ancoragem molecularTrypanosoma cruziCatharanthus roseusAncoragem molecular.Trypanosoma cruziCatharanthus roseusAnclaje molecular. Trypanosoma cruziCatharanthus roseusMolecular docking.Chagas disease is a neglected tropical disease caused by the protozoan Trypanosoma cruzi. Currently only the drugs benznidazole and nifurtimox are used in the treatment of the disease. However, in addition to adverse effects, these drugs have reduced effectiveness, especially for chronic cases of the disease. A viable alternative is the investigation of new drugs from natural products. Catharanthus roseus is a common plant in tropical regions and has more than 130 terpenoids of relevant scientific interest. The present work aimed to investigate natural products in the prospect of new antichagasics drugs. In silico molecular docking were performed for 21 alkaloids derived from Catharanthus roseus in the active site of cruzain, the main cysteine ​​protease of Trypanosoma cruzi. The main results demonstrated the formation of enzyme complexes of considerable stability for the compounds strictosidine (ΔG = -11.23 Kcal.mol-1), ajmalicine (ΔG = -9.59 Kcal.mol-1) and serpentine (ΔG = - 9.28 Kcal.mol-1). These results demonstrated a good enzyme inhibitory activity of cruzain. ADMET and PASS predictions showed promising results for absorption rates and bioavailability. Therefore, the investigated molecules were considered promising in the prospect of new anti-chagasic drugs.La enfermedad de Chagas es una enfermedad tropical desatendida causada por el protozoario Trypanosoma cruzi. Actualmente, solo los fármacos benznidazol y nifurtimox se utilizan en el tratamiento de la enfermedad, sin embargo, además de los efectos adversos, estos fármacos tienen una eficacia reducida, principalmente para los casos crónicos de la enfermedad. Una alternativa viable es la investigación de nuevos fármacos a partir de productos naturales. Catharanthus roseus es una planta común en las regiones tropicales y tiene más de 130 alcaloides de interés científico relevante. El presente trabajo tuvo como objetivo investigar productos naturales en la prospección de nuevos fármacos antichagásicos. Se realizaron estudios de anclaje molecular in silico para 21 terpenoides derivados de Catharanthus roseus en el sitio activo de cruzina, la principal cisteína proteasa de Trypanosoma cruzi. Los principales resultados demostraron la formación de complejos enzimáticos de considerable estabilidad para los compuestos strictosidina (ΔG = -11,23 Kcal.mol-1), ajmalicina (ΔG = -9,59 Kcal.mol-1) y serpentina (ΔG = -9,28 Kcal.mol-1). Tales resultados demostraron una buena actividad inhibitoria enzimática de cruzain. Las predicciones a través de ADMET y PASS mostraron resultados prometedores para las tasas de absorción y la biodisponibilidad. Por lo tanto, las moléculas investigadas se consideraron prometedoras en la prospección de nuevos fármacos antichagásicos.A Doença de Chagas é uma doença tropical negligenciada causada pelo protozoário Trypanosoma cruzi. Atualmente apenas os fármacos benznidazol e nifurtimox são utilizados no tratamento da doença, porém, além dos efeitos adversos, estes fármacos possuem eficácia reduzida principalmente para casos crônicos da doença. Uma alternativa viável consiste na investigação de novos fármacos a partir de produtos naturais. A Catharanthus roseus é uma planta comum em regiões tropicais e possui mais de 130 alcaloides de relevante interesse científico. O presente trabalho teve por objetivo investigar produtos naturais na prospecção de novos fármacos antichagásicos. Estudos in silico de ancoragem molecular foram realizados para 21 terpenoides derivados da Catharanthus roseus no sítio ativo da cruzaína, principal cisteíno protease do Trypanosoma cruzi. Os principais resultados demonstraram a formação de complexos enzimáticos de considerável estabilidade para os compostos estrictosidina (ΔG = -11,23 Kcal.mol-1), ajmalicina (ΔG = -9,59 Kcal.mol-1) e serpentina (ΔG = -9,28 Kcal.mol-1). Tais resultados demonstraram uma boa atividade inibidora enzimática da cruzaína. Previsões via ADMET e PASS apresentaram resultados promissores para taxas de absorção e biodisponibilidade. Assim sendo, as moléculas investigadas foram consideradas como promissoras na prospecção de novos fármacos antichagásicos.Research, Society and Development2022-04-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/2811410.33448/rsd-v11i5.28114Research, Society and Development; Vol. 11 No. 5; e23711528114Research, Society and Development; Vol. 11 Núm. 5; e23711528114Research, Society and Development; v. 11 n. 5; e237115281142525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIenghttps://rsdjournal.org/index.php/rsd/article/view/28114/24518Copyright (c) 2022 Janilson Lima Souza; Francisco das Chagas Alves Lima; Jeferson Vinicius Cruz; Tiago dos Reis Almeida; Cristhian Brito Bezerra da Silvahttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessSouza, Janilson LimaLima, Francisco das Chagas AlvesCruz, Jeferson Vinicius Almeida, Tiago dos Reis Silva, Cristhian Brito Bezerra da2022-04-17T18:18:56Zoai:ojs.pkp.sfu.ca:article/28114Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:45:37.944226Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false
dc.title.none.fl_str_mv In silic study of alkaloids derived from Catharanthus roseus in the active site of Trypanosoma cruzi by molecular docking
Estudio in silico de alcalóides derivados da Catharantus roseus en el sitio activo de Trypanosoma cruzi mediante anclaje molecular
Estudo in silico de alcalóides derivados da Catharantus roseus em sítio ativo do Trypanossoma cruzi via ancoragem molecular
title In silic study of alkaloids derived from Catharanthus roseus in the active site of Trypanosoma cruzi by molecular docking
spellingShingle In silic study of alkaloids derived from Catharanthus roseus in the active site of Trypanosoma cruzi by molecular docking
Souza, Janilson Lima
Trypanosoma cruzi
Catharanthus roseus
Ancoragem molecular.
Trypanosoma cruzi
Catharanthus roseus
Anclaje molecular.
Trypanosoma cruzi
Catharanthus roseus
Molecular docking.
title_short In silic study of alkaloids derived from Catharanthus roseus in the active site of Trypanosoma cruzi by molecular docking
title_full In silic study of alkaloids derived from Catharanthus roseus in the active site of Trypanosoma cruzi by molecular docking
title_fullStr In silic study of alkaloids derived from Catharanthus roseus in the active site of Trypanosoma cruzi by molecular docking
title_full_unstemmed In silic study of alkaloids derived from Catharanthus roseus in the active site of Trypanosoma cruzi by molecular docking
title_sort In silic study of alkaloids derived from Catharanthus roseus in the active site of Trypanosoma cruzi by molecular docking
author Souza, Janilson Lima
author_facet Souza, Janilson Lima
Lima, Francisco das Chagas Alves
Cruz, Jeferson Vinicius
Almeida, Tiago dos Reis
Silva, Cristhian Brito Bezerra da
author_role author
author2 Lima, Francisco das Chagas Alves
Cruz, Jeferson Vinicius
Almeida, Tiago dos Reis
Silva, Cristhian Brito Bezerra da
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Souza, Janilson Lima
Lima, Francisco das Chagas Alves
Cruz, Jeferson Vinicius
Almeida, Tiago dos Reis
Silva, Cristhian Brito Bezerra da
dc.subject.por.fl_str_mv Trypanosoma cruzi
Catharanthus roseus
Ancoragem molecular.
Trypanosoma cruzi
Catharanthus roseus
Anclaje molecular.
Trypanosoma cruzi
Catharanthus roseus
Molecular docking.
topic Trypanosoma cruzi
Catharanthus roseus
Ancoragem molecular.
Trypanosoma cruzi
Catharanthus roseus
Anclaje molecular.
Trypanosoma cruzi
Catharanthus roseus
Molecular docking.
description Chagas disease is a neglected tropical disease caused by the protozoan Trypanosoma cruzi. Currently only the drugs benznidazole and nifurtimox are used in the treatment of the disease. However, in addition to adverse effects, these drugs have reduced effectiveness, especially for chronic cases of the disease. A viable alternative is the investigation of new drugs from natural products. Catharanthus roseus is a common plant in tropical regions and has more than 130 terpenoids of relevant scientific interest. The present work aimed to investigate natural products in the prospect of new antichagasics drugs. In silico molecular docking were performed for 21 alkaloids derived from Catharanthus roseus in the active site of cruzain, the main cysteine ​​protease of Trypanosoma cruzi. The main results demonstrated the formation of enzyme complexes of considerable stability for the compounds strictosidine (ΔG = -11.23 Kcal.mol-1), ajmalicine (ΔG = -9.59 Kcal.mol-1) and serpentine (ΔG = - 9.28 Kcal.mol-1). These results demonstrated a good enzyme inhibitory activity of cruzain. ADMET and PASS predictions showed promising results for absorption rates and bioavailability. Therefore, the investigated molecules were considered promising in the prospect of new anti-chagasic drugs.
publishDate 2022
dc.date.none.fl_str_mv 2022-04-04
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/28114
10.33448/rsd-v11i5.28114
url https://rsdjournal.org/index.php/rsd/article/view/28114
identifier_str_mv 10.33448/rsd-v11i5.28114
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv https://rsdjournal.org/index.php/rsd/article/view/28114/24518
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. 5; e23711528114
Research, Society and Development; Vol. 11 Núm. 5; e23711528114
Research, Society and Development; v. 11 n. 5; e23711528114
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_ 1797052764891643904

Registros relacionados