Incidence of penile neoplasia associated with the use of pesticides in the Irrigated Perimeter Jaguaribe Apodi - Ceará, Brazil: An in silico approach
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/33178 |
Resumo: | The insertion of irrigated perimeters and the intensive use of pesticides made the Baixo Jaguaribe region one of the most critical areas of agribusiness in Ceará. However, the excessive use of pesticides has been associated with increased cases of premature births, congenital malformations and mainly neoplasms, especially penile cancer. Objective: To characterize in silico the pesticides of the triazine group used in the Jaguaribe-Apodi Irrigated Perimeter in the Baixo Jaguaribe region to investigate the relationship between penile cancer associated with the use of pesticides. Methodology: It was given through molecular modeling using Classical Force Field (MMF94) to obtain more stable structures and physicochemical properties and molecular docking to elucidate the possible inhibition between ligand (triazine)-protein (p53). Results: The electronic and structural characterization established that the pesticides of the triazine group are soluble and have no rotation, their double bonds are derived from the heterocyclic ring in their conformations and the stability energies are relatively high. Conclusions: Regarding molecular docking, ametryn and atrazine are likely to initiate a carcinogenic response to workers in the Jaguaribe-Apodi Irrigated Perimeter, i.e., penile cancer, while cyromazine ligand shows no interactions with p53 protein; thus, it does not act with inhibitory potency. |
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Incidence of penile neoplasia associated with the use of pesticides in the Irrigated Perimeter Jaguaribe Apodi - Ceará, Brazil: An in silico approachIncidencia de neoplasia peniana asociada al uso de agrotóxicos en el Perímetro Irrigado Jaguaribe Apodi - Ceará, Brasil: Un abordaje in silicoIncidência de neoplasia peniana associada ao uso de agrotóxicos no Perímetro Irrigado Jaguaribe Apodi - Ceará, Brasil: Uma abordagem in silicoAgrotóxicosModelado molecularAcoplamiento molecularCáncer de peneSalud públicaBajo jaguaribe.AgrotóxicosModelagem molecularDocking molecularCâncer de pênisSaúde públicaBaixo jaguaribe.PesticidesMolecular modelingMolecular dockingPenile cancerPublic healthBaixo jaguaribe.The insertion of irrigated perimeters and the intensive use of pesticides made the Baixo Jaguaribe region one of the most critical areas of agribusiness in Ceará. However, the excessive use of pesticides has been associated with increased cases of premature births, congenital malformations and mainly neoplasms, especially penile cancer. Objective: To characterize in silico the pesticides of the triazine group used in the Jaguaribe-Apodi Irrigated Perimeter in the Baixo Jaguaribe region to investigate the relationship between penile cancer associated with the use of pesticides. Methodology: It was given through molecular modeling using Classical Force Field (MMF94) to obtain more stable structures and physicochemical properties and molecular docking to elucidate the possible inhibition between ligand (triazine)-protein (p53). Results: The electronic and structural characterization established that the pesticides of the triazine group are soluble and have no rotation, their double bonds are derived from the heterocyclic ring in their conformations and the stability energies are relatively high. Conclusions: Regarding molecular docking, ametryn and atrazine are likely to initiate a carcinogenic response to workers in the Jaguaribe-Apodi Irrigated Perimeter, i.e., penile cancer, while cyromazine ligand shows no interactions with p53 protein; thus, it does not act with inhibitory potency.La inserción de perímetros irrigados y el uso intensivo de agrotóxicos hicieron de la región del Bajo Jaguaribe una de las áreas más críticas del agronegocio cearense. Sin embargo, el uso excesivo de agrotóxicos ha sido asociado al aumento de casos de partos prematuros, malformaciones congénitas y principalmente neoplasias, especialmente cáncer peniano. Objetivo: Caracterizar in silico los agrotóxicos del grupo triazina utilizados en el Perímetro Irrigado Jaguaribe-Apodi en la región del Bajo Jaguaribe para investigar la relación entre cáncer peniano asociado al uso de agrotóxicos. Metodología: Fue dado a través de modelado molecular utilizando el Campo de Fuerza Clásico (MMF94) para obtener estructuras más estables y propiedades fisicoquímicas y docking molecular para dilucidar la posible inhibición entre la proteína ligante (triazinas) (p53). Resultados: La caracterización electrónica y estructural estableció que los pesticidas del grupo triazina son solubles y no tienen rotación, sus enlaces dobles se derivan del anillo heterocíclico en sus conformaciones y las energías de estabilidad son relativamente altas. Conclusiones: En relación al acoplamiento molecular, la ametrina y la atrazina son susceptibles de iniciar una respuesta carcinogénica a los trabajadores en el perímetro irrigado de Jaguaribe-Apodi, es decir, cáncer peniano, mientras que el ligando de ciromazina no presenta interacciones con la proteína p53; así no actúa con potencia inhibitoria.A inserção de perímetros irrigados e o uso intensivo de agrotóxicos fizeram da região do Baixo Jaguaribe uma das áreas mais críticas do agronegócio cearense. No entanto, o uso excessivo de agrotóxicos tem sido associado ao aumento de casos de partos prematuros, malformações congênitas e principalmente neoplasias, especialmente câncer peniano. Objetivo: Caracterizar in silico os agrotóxicos do grupo triazina utilizados no Perímetro Irrigado Jaguaribe-Apodi na região do Baixo Jaguaribe para investigar a relação entre câncer peniano associado ao uso de agrotóxicos. Metodologia: Foi dado através de modelagem molecular utilizando o Campo de Força Clássico (MMF94) para obter estruturas mais estáveis e propriedades físico-químicas e docking molecular para elucidar a possível inibição entre a proteína-ligante (triazinas) (p53). Resultados: A caracterização eletrônica e estrutural estabeleceu que os pesticidas do grupo triazina são solúveis e não têm rotação, suas ligações duplas são derivadas do anel heterocíclico em suas conformações e as energias de estabilidade são relativamente altas. Conclusões: Em relação ao acoplamento molecular, a ametrina e a atrazina são susceptíveis de iniciar uma resposta carcinogênica aos trabalhadores no perímetro irrigado de Jaguaribe-Apodi, isto é, câncer peniano, enquanto o ligante de ciromazina não apresenta interações com a proteína p53; assim não atua com potência inibitória.Research, Society and Development2022-08-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/3317810.33448/rsd-v11i10.33178Research, Society and Development; Vol. 11 No. 10; e553111033178Research, Society and Development; Vol. 11 Núm. 10; e553111033178Research, Society and Development; v. 11 n. 10; e5531110331782525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIenghttps://rsdjournal.org/index.php/rsd/article/view/33178/28074Copyright (c) 2022 Damião Sampaio de Sousa; Caio Henrique Alexandre Roberto; Francisco Rogênio da Silva Mendes; Márcia Machado Marinho; Hélcio Silva dos Santos; Emmanuel Silva Marinhohttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessSousa, Damião Sampaio deRoberto, Caio Henrique AlexandreMendes, Francisco Rogênio da SilvaMarinho, Márcia MachadoSantos, Hélcio Silva dosMarinho, Emmanuel Silva2022-08-12T22:23:03Zoai:ojs.pkp.sfu.ca:article/33178Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:48:54.503350Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false |
dc.title.none.fl_str_mv |
Incidence of penile neoplasia associated with the use of pesticides in the Irrigated Perimeter Jaguaribe Apodi - Ceará, Brazil: An in silico approach Incidencia de neoplasia peniana asociada al uso de agrotóxicos en el Perímetro Irrigado Jaguaribe Apodi - Ceará, Brasil: Un abordaje in silico Incidência de neoplasia peniana associada ao uso de agrotóxicos no Perímetro Irrigado Jaguaribe Apodi - Ceará, Brasil: Uma abordagem in silico |
title |
Incidence of penile neoplasia associated with the use of pesticides in the Irrigated Perimeter Jaguaribe Apodi - Ceará, Brazil: An in silico approach |
spellingShingle |
Incidence of penile neoplasia associated with the use of pesticides in the Irrigated Perimeter Jaguaribe Apodi - Ceará, Brazil: An in silico approach Sousa, Damião Sampaio de Agrotóxicos Modelado molecular Acoplamiento molecular Cáncer de pene Salud pública Bajo jaguaribe. Agrotóxicos Modelagem molecular Docking molecular Câncer de pênis Saúde pública Baixo jaguaribe. Pesticides Molecular modeling Molecular docking Penile cancer Public health Baixo jaguaribe. |
title_short |
Incidence of penile neoplasia associated with the use of pesticides in the Irrigated Perimeter Jaguaribe Apodi - Ceará, Brazil: An in silico approach |
title_full |
Incidence of penile neoplasia associated with the use of pesticides in the Irrigated Perimeter Jaguaribe Apodi - Ceará, Brazil: An in silico approach |
title_fullStr |
Incidence of penile neoplasia associated with the use of pesticides in the Irrigated Perimeter Jaguaribe Apodi - Ceará, Brazil: An in silico approach |
title_full_unstemmed |
Incidence of penile neoplasia associated with the use of pesticides in the Irrigated Perimeter Jaguaribe Apodi - Ceará, Brazil: An in silico approach |
title_sort |
Incidence of penile neoplasia associated with the use of pesticides in the Irrigated Perimeter Jaguaribe Apodi - Ceará, Brazil: An in silico approach |
author |
Sousa, Damião Sampaio de |
author_facet |
Sousa, Damião Sampaio de Roberto, Caio Henrique Alexandre Mendes, Francisco Rogênio da Silva Marinho, Márcia Machado Santos, Hélcio Silva dos Marinho, Emmanuel Silva |
author_role |
author |
author2 |
Roberto, Caio Henrique Alexandre Mendes, Francisco Rogênio da Silva Marinho, Márcia Machado Santos, Hélcio Silva dos Marinho, Emmanuel Silva |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Sousa, Damião Sampaio de Roberto, Caio Henrique Alexandre Mendes, Francisco Rogênio da Silva Marinho, Márcia Machado Santos, Hélcio Silva dos Marinho, Emmanuel Silva |
dc.subject.por.fl_str_mv |
Agrotóxicos Modelado molecular Acoplamiento molecular Cáncer de pene Salud pública Bajo jaguaribe. Agrotóxicos Modelagem molecular Docking molecular Câncer de pênis Saúde pública Baixo jaguaribe. Pesticides Molecular modeling Molecular docking Penile cancer Public health Baixo jaguaribe. |
topic |
Agrotóxicos Modelado molecular Acoplamiento molecular Cáncer de pene Salud pública Bajo jaguaribe. Agrotóxicos Modelagem molecular Docking molecular Câncer de pênis Saúde pública Baixo jaguaribe. Pesticides Molecular modeling Molecular docking Penile cancer Public health Baixo jaguaribe. |
description |
The insertion of irrigated perimeters and the intensive use of pesticides made the Baixo Jaguaribe region one of the most critical areas of agribusiness in Ceará. However, the excessive use of pesticides has been associated with increased cases of premature births, congenital malformations and mainly neoplasms, especially penile cancer. Objective: To characterize in silico the pesticides of the triazine group used in the Jaguaribe-Apodi Irrigated Perimeter in the Baixo Jaguaribe region to investigate the relationship between penile cancer associated with the use of pesticides. Methodology: It was given through molecular modeling using Classical Force Field (MMF94) to obtain more stable structures and physicochemical properties and molecular docking to elucidate the possible inhibition between ligand (triazine)-protein (p53). Results: The electronic and structural characterization established that the pesticides of the triazine group are soluble and have no rotation, their double bonds are derived from the heterocyclic ring in their conformations and the stability energies are relatively high. Conclusions: Regarding molecular docking, ametryn and atrazine are likely to initiate a carcinogenic response to workers in the Jaguaribe-Apodi Irrigated Perimeter, i.e., penile cancer, while cyromazine ligand shows no interactions with p53 protein; thus, it does not act with inhibitory potency. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-08-10 |
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/33178 10.33448/rsd-v11i10.33178 |
url |
https://rsdjournal.org/index.php/rsd/article/view/33178 |
identifier_str_mv |
10.33448/rsd-v11i10.33178 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://rsdjournal.org/index.php/rsd/article/view/33178/28074 |
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. 10; e553111033178 Research, Society and Development; Vol. 11 Núm. 10; e553111033178 Research, Society and Development; v. 11 n. 10; e553111033178 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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1797052770034909184 |