APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Tipo de documento: | Dissertação |
Idioma: | por |
Título da fonte: | Biblioteca Digital de Teses e Dissertações do UNIOESTE |
Texto Completo: | https://tede.unioeste.br/handle/tede/6536 |
Resumo: | Neuropsychiatric disorders that involve dysregulation in dopaminergic neurotransmission, attributed mainly to the dopamine transporter (DAT), are public health problems of considerable relevance, having gained prominence in recent years, due to the high rates of disabilities and numerous deaths evidenced throughout worldwide, demonstrating a significant impact on health systems. Based on these facts, we proposed to carry out an in silico study using computational techniques to identify potential dopamine reuptake inhibitors, which may contribute positively to the treatment of neuropsychiatric disorders. Thirty-six compounds derived from methylamines were used to build a mathematical model of quantitative structure activity relationship (QSAR), based on a two-dimensional structure (2D) and suitable for the validation metrics evaluated, as a tool for predicting the biological activity of new compounds that were identified through a 2D similarity-based virtual screening study. After a series of reductions of the set through the evaluation of toxicity, applicability domain, and in silico pharmacokinetic properties, a total of seven hit compounds were obtained, becoming scaffolds for the development of new DAT inhibitors. Additionally, the drug benzotropine, classified as an atypical DAT inhibitor because it does not generate drug-dependent effects such as those observed by the action of drugs of abuse, was used as a reference molecule in a virtual screening study based on pharmacophores, and after the application of toxicity filters and in silico pharmacokinetic properties, in addition to a molecular docking study to evaluate the interactions of the main ligands with the crystallized macromolecular structure of DAT, allowed the identification of five hit compounds, which proved to be the most promising to become new DAT inhibitors, based on their interaction mechanisms and biological activities predicted in a QSAR model. |
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Melo, Eduardo Borges deAlmeida, Maria Tereza Rojo deBruni, Aline ThaisOliveira, Luiz Henrique Dias de2023-03-31T17:15:48Z2022-12-02Oliveira, Luiz Henrique Dias de. APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA. 2022. 125 f. Dissertação( Mestrado em Ciências Farmacêuticas) - Universidade Estadual do Oeste do Paraná, Cascavel.https://tede.unioeste.br/handle/tede/6536Neuropsychiatric disorders that involve dysregulation in dopaminergic neurotransmission, attributed mainly to the dopamine transporter (DAT), are public health problems of considerable relevance, having gained prominence in recent years, due to the high rates of disabilities and numerous deaths evidenced throughout worldwide, demonstrating a significant impact on health systems. Based on these facts, we proposed to carry out an in silico study using computational techniques to identify potential dopamine reuptake inhibitors, which may contribute positively to the treatment of neuropsychiatric disorders. Thirty-six compounds derived from methylamines were used to build a mathematical model of quantitative structure activity relationship (QSAR), based on a two-dimensional structure (2D) and suitable for the validation metrics evaluated, as a tool for predicting the biological activity of new compounds that were identified through a 2D similarity-based virtual screening study. After a series of reductions of the set through the evaluation of toxicity, applicability domain, and in silico pharmacokinetic properties, a total of seven hit compounds were obtained, becoming scaffolds for the development of new DAT inhibitors. Additionally, the drug benzotropine, classified as an atypical DAT inhibitor because it does not generate drug-dependent effects such as those observed by the action of drugs of abuse, was used as a reference molecule in a virtual screening study based on pharmacophores, and after the application of toxicity filters and in silico pharmacokinetic properties, in addition to a molecular docking study to evaluate the interactions of the main ligands with the crystallized macromolecular structure of DAT, allowed the identification of five hit compounds, which proved to be the most promising to become new DAT inhibitors, based on their interaction mechanisms and biological activities predicted in a QSAR model.Os transtornos neuropsiquiátricos que envolvem a desregulação na neurotransmissão dopaminérgica, atribuída principalmente ao transportador de dopamina (DAT), são problemas de saúde pública com considerável relevância, tendo ganhado destaque nos últimos anos, em decorrência dos altos índices de incapacidades e inúmeras mortes evidenciadas em toda a esfera mundial, impactando significativamente nos sistemas de saúde. Com base nesses fatos, propusemos a realização de um estudo in silico utilizando técnicas computacionais para a identificação de potenciais inibidores da recaptação de dopamina, os quais podem contribuir positivamente no tratamento de transtornos neuropsiquiáticos. Para isso, 36 compostos derivados de metilaminas, foram utilizados para a construção de um modelo matemático de relação quantitativa estrutura-atividade (QSAR), baseado em estrutura bidimensional (2D) e adequado perante às métricas de validação avaliadas, como ferramenta de predição de atividade biológica de novos compostos que foram identificados por meio de um estudo de triagem virtual baseada em similaridade 2D. Após uma série de reduções do conjunto por meio da avaliação da toxicidade, domínio de aplicabilidade e propriedades farmacocinéticas in silico, um total de sete compostos hit foram obtidos, tornando-se scaffolds para o desenvolvimento de novos inibidores do DAT. Adicionalmente, o fármaco benzatropina, classificado como um inibidor atípico do DAT por não gerar efeitos toxicodependentes como os observados pela ação de drogas de abuso, foi utilizado como molécula de referência em um estudo de triagem virtual baseada em farmacóforos, sendo que, após a aplicação de filtros de toxicidade e de propriedades farmacocinéticas in silico, além de um estudo de ancoramento molecular para avaliar as interações dos principais ligantes com a estrutura macromolecular cristalizada do DAT, permitiu a identificação de cinco compostos hit, os quais demonstraram ser os mais promissores para se tornarem novos inibidores do DAT, com base em seus mecanismos de interação e atividades biológicas preditas em modelo QSAR.Submitted by Edineia Teixeira (edineia.teixeira@unioeste.br) on 2023-03-31T17:15:48Z No. of bitstreams: 2 LUIZ_ OLIVEIRA.2022.pdf: 19219427 bytes, checksum: f06824bf305b8835bda4b0890b801c04 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)Made available in DSpace on 2023-03-31T17:15:48Z (GMT). No. of bitstreams: 2 LUIZ_ OLIVEIRA.2022.pdf: 19219427 bytes, checksum: f06824bf305b8835bda4b0890b801c04 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Previous issue date: 2022-12-02application/pdfpor6588633818200016417500Universidade Estadual do Oeste do ParanáCascavelPrograma de Pós-Graduação em Ciências FarmacêuticasUNIOESTEBrasilCentro de Ciências Médicas e Farmacêuticashttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessRelação quantitativa estrutura-atividadeTriagem virtualAcoplamento molecularInibidores atípicos do DATQuantitative structure-activity relationshipVirtual screeningMolecular dockingAtypical DAT inhibitorsCIÊNCIAS FARMACÊUTICASAPLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINAAPPLICATION OF COMPUTATIONAL TECHNIQUES IN THE IDENTIFICATION OF POTENTIAL DOPAMINE TRANSPORT PROTEIN INHIBITORSinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesis7878055067573953101600600-8940439713387849267reponame:Biblioteca Digital de Teses e Dissertações do UNIOESTEinstname:Universidade Estadual do Oeste do Paraná (UNIOESTE)instacron:UNIOESTEORIGINALLUIZ_ OLIVEIRA.2022.pdfLUIZ_ OLIVEIRA.2022.pdfapplication/pdf19219427http://tede.unioeste.br:8080/tede/bitstream/tede/6536/5/LUIZ_+OLIVEIRA.2022.pdff06824bf305b8835bda4b0890b801c04MD55CC-LICENSElicense_urllicense_urltext/plain; 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dc.title.por.fl_str_mv |
APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA |
dc.title.alternative.eng.fl_str_mv |
APPLICATION OF COMPUTATIONAL TECHNIQUES IN THE IDENTIFICATION OF POTENTIAL DOPAMINE TRANSPORT PROTEIN INHIBITORS |
title |
APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA |
spellingShingle |
APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA Oliveira, Luiz Henrique Dias de Relação quantitativa estrutura-atividade Triagem virtual Acoplamento molecular Inibidores atípicos do DAT Quantitative structure-activity relationship Virtual screening Molecular docking Atypical DAT inhibitors CIÊNCIAS FARMACÊUTICAS |
title_short |
APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA |
title_full |
APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA |
title_fullStr |
APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA |
title_full_unstemmed |
APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA |
title_sort |
APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA |
author |
Oliveira, Luiz Henrique Dias de |
author_facet |
Oliveira, Luiz Henrique Dias de |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Melo, Eduardo Borges de |
dc.contributor.referee1.fl_str_mv |
Almeida, Maria Tereza Rojo de |
dc.contributor.referee2.fl_str_mv |
Bruni, Aline Thais |
dc.contributor.author.fl_str_mv |
Oliveira, Luiz Henrique Dias de |
contributor_str_mv |
Melo, Eduardo Borges de Almeida, Maria Tereza Rojo de Bruni, Aline Thais |
dc.subject.por.fl_str_mv |
Relação quantitativa estrutura-atividade Triagem virtual Acoplamento molecular Inibidores atípicos do DAT |
topic |
Relação quantitativa estrutura-atividade Triagem virtual Acoplamento molecular Inibidores atípicos do DAT Quantitative structure-activity relationship Virtual screening Molecular docking Atypical DAT inhibitors CIÊNCIAS FARMACÊUTICAS |
dc.subject.eng.fl_str_mv |
Quantitative structure-activity relationship Virtual screening Molecular docking Atypical DAT inhibitors |
dc.subject.cnpq.fl_str_mv |
CIÊNCIAS FARMACÊUTICAS |
description |
Neuropsychiatric disorders that involve dysregulation in dopaminergic neurotransmission, attributed mainly to the dopamine transporter (DAT), are public health problems of considerable relevance, having gained prominence in recent years, due to the high rates of disabilities and numerous deaths evidenced throughout worldwide, demonstrating a significant impact on health systems. Based on these facts, we proposed to carry out an in silico study using computational techniques to identify potential dopamine reuptake inhibitors, which may contribute positively to the treatment of neuropsychiatric disorders. Thirty-six compounds derived from methylamines were used to build a mathematical model of quantitative structure activity relationship (QSAR), based on a two-dimensional structure (2D) and suitable for the validation metrics evaluated, as a tool for predicting the biological activity of new compounds that were identified through a 2D similarity-based virtual screening study. After a series of reductions of the set through the evaluation of toxicity, applicability domain, and in silico pharmacokinetic properties, a total of seven hit compounds were obtained, becoming scaffolds for the development of new DAT inhibitors. Additionally, the drug benzotropine, classified as an atypical DAT inhibitor because it does not generate drug-dependent effects such as those observed by the action of drugs of abuse, was used as a reference molecule in a virtual screening study based on pharmacophores, and after the application of toxicity filters and in silico pharmacokinetic properties, in addition to a molecular docking study to evaluate the interactions of the main ligands with the crystallized macromolecular structure of DAT, allowed the identification of five hit compounds, which proved to be the most promising to become new DAT inhibitors, based on their interaction mechanisms and biological activities predicted in a QSAR model. |
publishDate |
2022 |
dc.date.issued.fl_str_mv |
2022-12-02 |
dc.date.accessioned.fl_str_mv |
2023-03-31T17:15:48Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/masterThesis |
format |
masterThesis |
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publishedVersion |
dc.identifier.citation.fl_str_mv |
Oliveira, Luiz Henrique Dias de. APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA. 2022. 125 f. Dissertação( Mestrado em Ciências Farmacêuticas) - Universidade Estadual do Oeste do Paraná, Cascavel. |
dc.identifier.uri.fl_str_mv |
https://tede.unioeste.br/handle/tede/6536 |
identifier_str_mv |
Oliveira, Luiz Henrique Dias de. APLICAÇÃO DE TÉCNICAS COMPUTACIONAIS NA IDENTIFICAÇÃO DE POTENCIAIS INIBIDORES DA PROTEÍNA TRANSPORTADORA DE DOPAMINA. 2022. 125 f. Dissertação( Mestrado em Ciências Farmacêuticas) - Universidade Estadual do Oeste do Paraná, Cascavel. |
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https://tede.unioeste.br/handle/tede/6536 |
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por |
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por |
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http://creativecommons.org/licenses/by/4.0/ |
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Universidade Estadual do Oeste do Paraná Cascavel |
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Programa de Pós-Graduação em Ciências Farmacêuticas |
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UNIOESTE |
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Centro de Ciências Médicas e Farmacêuticas |
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Universidade Estadual do Oeste do Paraná Cascavel |
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