An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1).

Detalhes bibliográficos
Autor(a) principal: Monteiro, Laura Lisieux dos Santos
Data de Publicação: 2019
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Biblioteca Digital de Teses e Dissertações da UCB
Texto Completo: https://bdtd.ucb.br:8443/jspui/handle/tede/2559
Resumo: Glucocorticoid resistance is a hereditary or sporadic condition that can affect the whole body or only certain tissues. The hypothalamic-pituitary-adrenal axis resistance to the hormone cortisol is the main pathology feature. The hereditary condition could emerge from the occurrence of variations in a single nucleotide, which could impair glucocorticoid receptor (GR) functionality. We performed computational analysis for eight variants in GR LBD domain (I559N, V571A, D641V, G679S, F737L, I747M, L753F and L773P), aiming to understand not whether but how they cause glucocorticoid resistance. The results showed that all mutations reduce the mutant GR structures stability observed by the RMSD backbone and in silico thermodynamic analysis, and binding affinity energy evaluated by the molecular docking and number of hydrogen bonds. By means of the essential dynamics analysis, we also observed changes in the movement of the receptor structure compared to the wild type, in addition to significant changes in loops of the structure evidenced by the TM-Score. In conclusion, the analyzed mutations compromise important parameters of the GR action mechanism, especially cortisol binding, translocation of the receptor-hormone complex to the nucleus and its interaction with co-activator GRIP1, characterizing the glucocorticoid resistance phenotype.
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spelling Alencar, S??rgio Amorim dehttp://lattes.cnpq.br/7981398735404589http://lattes.cnpq.br/6575165755106641Monteiro, Laura Lisieux dos Santos2019-05-17T20:46:39Z2019-03-08MONTEIRO, Laura Lisieux dos Santos. An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1). 2019. 113 f. Disserta????o (Programa Stricto Sensu em Ci??ncias Gen??micas e Biotecnologia) - Universidade Cat??lica de Bras??lia, Bras??lia, 2019.https://bdtd.ucb.br:8443/jspui/handle/tede/2559Glucocorticoid resistance is a hereditary or sporadic condition that can affect the whole body or only certain tissues. The hypothalamic-pituitary-adrenal axis resistance to the hormone cortisol is the main pathology feature. The hereditary condition could emerge from the occurrence of variations in a single nucleotide, which could impair glucocorticoid receptor (GR) functionality. We performed computational analysis for eight variants in GR LBD domain (I559N, V571A, D641V, G679S, F737L, I747M, L753F and L773P), aiming to understand not whether but how they cause glucocorticoid resistance. The results showed that all mutations reduce the mutant GR structures stability observed by the RMSD backbone and in silico thermodynamic analysis, and binding affinity energy evaluated by the molecular docking and number of hydrogen bonds. By means of the essential dynamics analysis, we also observed changes in the movement of the receptor structure compared to the wild type, in addition to significant changes in loops of the structure evidenced by the TM-Score. In conclusion, the analyzed mutations compromise important parameters of the GR action mechanism, especially cortisol binding, translocation of the receptor-hormone complex to the nucleus and its interaction with co-activator GRIP1, characterizing the glucocorticoid resistance phenotype.A resist??ncia a glicocorticoides ?? uma condi????o heredit??ria ou espor??dica que pode afetar todo o corpo ou apenas certos tecidos. A resist??ncia do eixo hipot??lamohip??fise- adrenal ao horm??nio cortisol ?? a principal caracter??stica dessa patologia. A condi????o heredit??ria poderia emergir da ocorr??ncia de varia????es em um ??nico nucleot??deo, o que poderia prejudicar a funcionalidade do receptor de glicocorticoide (RG). Foram realizadas an??lises computacionais para oito variantes (I559N, V571A, D641V, G679S, F737L, I747M, L753F e L773P), com o objetivo de compreender n??o se, mas como causam resist??ncia a glicocorticoides. Os resultados mostraram que todas as muta????es reduzem a estabilidade das estruturas mutantes do RG observadas pelo backbone do RMSD, an??lises termodin??mica in silico, bem como a energia de afinidade de liga????o avaliada pelo docking molecular e o n??mero de liga????es de hidrog??nio. Por meio da an??lise de din??mica essencial, tamb??m observamos mudan??as no movimento da estrutura do receptor em rela????o ao wildtype, al??m de mudan??as significativas nas al??as da estrutura evidenciadas pela fun????o TM-Score. Em conclus??o, as muta????es analisadas comprometem par??metros importantes do mecanismo de a????o da RG, especialmente a liga????o do cortisol, a transloca????o do complexo receptor-horm??nio para o n??cleo e sua intera????o com o coativador GRIP1, caracterizando o fen??tipo de resist??ncia a glicocorticoides.Submitted by Sara Ribeiro (sara.ribeiro@ucb.br) on 2019-05-17T20:46:29Z No. of bitstreams: 1 LauraLisieuxdosSantosMonteiroDissertacao2019.pdf: 4878912 bytes, checksum: fac9498f5c69b647781c3bf627594903 (MD5)Approved for entry into archive by Sara Ribeiro (sara.ribeiro@ucb.br) on 2019-05-17T20:46:39Z (GMT) No. of bitstreams: 1 LauraLisieuxdosSantosMonteiroDissertacao2019.pdf: 4878912 bytes, checksum: fac9498f5c69b647781c3bf627594903 (MD5)Made available in DSpace on 2019-05-17T20:46:39Z (GMT). No. of bitstreams: 1 LauraLisieuxdosSantosMonteiroDissertacao2019.pdf: 4878912 bytes, checksum: fac9498f5c69b647781c3bf627594903 (MD5) Previous issue date: 2019-03-08application/pdfhttps://bdtd.ucb.br:8443/jspui/retrieve/6306/LauraLisieuxdosSantosMonteiroDissertacao2019.pdf.jpgporUniversidade Cat??lica de Bras??liaPrograma Stricto Sensu em Ci??ncias Gen??micas e BiotecnologiaUCBBrasilEscola de Sa??de e MedicinaDin??mica molecularReceptor de glicocorticoidesResist??ncia a glicocorticoidesGlucocorticoid resistenceGlucocorticoid receptorMolecular dynamicsDocking molecularCNPQ::CIENCIAS BIOLOGICASAn??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1).info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/openAccessreponame:Biblioteca Digital de Teses e Dissertações da UCBinstname:Universidade Católica de Brasília (UCB)instacron:UCBLICENSElicense.txtlicense.txttext/plain; charset=utf-81905https://200.214.135.178:8443/jspui/bitstream/tede/2559/1/license.txt75558dcf859532757239878b42f1c2c7MD51ORIGINALLauraLisieuxdosSantosMonteiroDissertacao2019.pdfLauraLisieuxdosSantosMonteiroDissertacao2019.pdfapplication/pdf4878912https://200.214.135.178:8443/jspui/bitstream/tede/2559/2/LauraLisieuxdosSantosMonteiroDissertacao2019.pdffac9498f5c69b647781c3bf627594903MD52TEXTLauraLisieuxdosSantosMonteiroDissertacao2019.pdf.txtLauraLisieuxdosSantosMonteiroDissertacao2019.pdf.txttext/plain177282https://200.214.135.178:8443/jspui/bitstream/tede/2559/3/LauraLisieuxdosSantosMonteiroDissertacao2019.pdf.txte0b3f9d26e9e51a20d22002f06c88418MD53THUMBNAILLauraLisieuxdosSantosMonteiroDissertacao2019.pdf.jpgLauraLisieuxdosSantosMonteiroDissertacao2019.pdf.jpgimage/jpeg6647https://200.214.135.178:8443/jspui/bitstream/tede/2559/4/LauraLisieuxdosSantosMonteiroDissertacao2019.pdf.jpg254a25d5e16afdd96ac176ce52bc9f1fMD54tede/25592019-05-18 01:07:06.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 Digital de Teses e Dissertaçõeshttps://bdtd.ucb.br:8443/jspui/
dc.title.por.fl_str_mv An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1).
title An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1).
spellingShingle An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1).
Monteiro, Laura Lisieux dos Santos
Din??mica molecular
Receptor de glicocorticoides
Resist??ncia a glicocorticoides
Glucocorticoid resistence
Glucocorticoid receptor
Molecular dynamics
Docking molecular
CNPQ::CIENCIAS BIOLOGICAS
title_short An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1).
title_full An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1).
title_fullStr An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1).
title_full_unstemmed An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1).
title_sort An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1).
author Monteiro, Laura Lisieux dos Santos
author_facet Monteiro, Laura Lisieux dos Santos
author_role author
dc.contributor.advisor1.fl_str_mv Alencar, S??rgio Amorim de
dc.contributor.advisor1Lattes.fl_str_mv http://lattes.cnpq.br/7981398735404589
dc.contributor.authorLattes.fl_str_mv http://lattes.cnpq.br/6575165755106641
dc.contributor.author.fl_str_mv Monteiro, Laura Lisieux dos Santos
contributor_str_mv Alencar, S??rgio Amorim de
dc.subject.por.fl_str_mv Din??mica molecular
Receptor de glicocorticoides
Resist??ncia a glicocorticoides
topic Din??mica molecular
Receptor de glicocorticoides
Resist??ncia a glicocorticoides
Glucocorticoid resistence
Glucocorticoid receptor
Molecular dynamics
Docking molecular
CNPQ::CIENCIAS BIOLOGICAS
dc.subject.eng.fl_str_mv Glucocorticoid resistence
Glucocorticoid receptor
Molecular dynamics
Docking molecular
dc.subject.cnpq.fl_str_mv CNPQ::CIENCIAS BIOLOGICAS
dc.description.abstract.eng.fl_txt_mv Glucocorticoid resistance is a hereditary or sporadic condition that can affect the whole body or only certain tissues. The hypothalamic-pituitary-adrenal axis resistance to the hormone cortisol is the main pathology feature. The hereditary condition could emerge from the occurrence of variations in a single nucleotide, which could impair glucocorticoid receptor (GR) functionality. We performed computational analysis for eight variants in GR LBD domain (I559N, V571A, D641V, G679S, F737L, I747M, L753F and L773P), aiming to understand not whether but how they cause glucocorticoid resistance. The results showed that all mutations reduce the mutant GR structures stability observed by the RMSD backbone and in silico thermodynamic analysis, and binding affinity energy evaluated by the molecular docking and number of hydrogen bonds. By means of the essential dynamics analysis, we also observed changes in the movement of the receptor structure compared to the wild type, in addition to significant changes in loops of the structure evidenced by the TM-Score. In conclusion, the analyzed mutations compromise important parameters of the GR action mechanism, especially cortisol binding, translocation of the receptor-hormone complex to the nucleus and its interaction with co-activator GRIP1, characterizing the glucocorticoid resistance phenotype.
dc.description.abstract.por.fl_txt_mv A resist??ncia a glicocorticoides ?? uma condi????o heredit??ria ou espor??dica que pode afetar todo o corpo ou apenas certos tecidos. A resist??ncia do eixo hipot??lamohip??fise- adrenal ao horm??nio cortisol ?? a principal caracter??stica dessa patologia. A condi????o heredit??ria poderia emergir da ocorr??ncia de varia????es em um ??nico nucleot??deo, o que poderia prejudicar a funcionalidade do receptor de glicocorticoide (RG). Foram realizadas an??lises computacionais para oito variantes (I559N, V571A, D641V, G679S, F737L, I747M, L753F e L773P), com o objetivo de compreender n??o se, mas como causam resist??ncia a glicocorticoides. Os resultados mostraram que todas as muta????es reduzem a estabilidade das estruturas mutantes do RG observadas pelo backbone do RMSD, an??lises termodin??mica in silico, bem como a energia de afinidade de liga????o avaliada pelo docking molecular e o n??mero de liga????es de hidrog??nio. Por meio da an??lise de din??mica essencial, tamb??m observamos mudan??as no movimento da estrutura do receptor em rela????o ao wildtype, al??m de mudan??as significativas nas al??as da estrutura evidenciadas pela fun????o TM-Score. Em conclus??o, as muta????es analisadas comprometem par??metros importantes do mecanismo de a????o da RG, especialmente a liga????o do cortisol, a transloca????o do complexo receptor-horm??nio para o n??cleo e sua intera????o com o coativador GRIP1, caracterizando o fen??tipo de resist??ncia a glicocorticoides.
description Glucocorticoid resistance is a hereditary or sporadic condition that can affect the whole body or only certain tissues. The hypothalamic-pituitary-adrenal axis resistance to the hormone cortisol is the main pathology feature. The hereditary condition could emerge from the occurrence of variations in a single nucleotide, which could impair glucocorticoid receptor (GR) functionality. We performed computational analysis for eight variants in GR LBD domain (I559N, V571A, D641V, G679S, F737L, I747M, L753F and L773P), aiming to understand not whether but how they cause glucocorticoid resistance. The results showed that all mutations reduce the mutant GR structures stability observed by the RMSD backbone and in silico thermodynamic analysis, and binding affinity energy evaluated by the molecular docking and number of hydrogen bonds. By means of the essential dynamics analysis, we also observed changes in the movement of the receptor structure compared to the wild type, in addition to significant changes in loops of the structure evidenced by the TM-Score. In conclusion, the analyzed mutations compromise important parameters of the GR action mechanism, especially cortisol binding, translocation of the receptor-hormone complex to the nucleus and its interaction with co-activator GRIP1, characterizing the glucocorticoid resistance phenotype.
publishDate 2019
dc.date.accessioned.fl_str_mv 2019-05-17T20:46:39Z
dc.date.issued.fl_str_mv 2019-03-08
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dc.identifier.citation.fl_str_mv MONTEIRO, Laura Lisieux dos Santos. An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1). 2019. 113 f. Disserta????o (Programa Stricto Sensu em Ci??ncias Gen??micas e Biotecnologia) - Universidade Cat??lica de Bras??lia, Bras??lia, 2019.
dc.identifier.uri.fl_str_mv https://bdtd.ucb.br:8443/jspui/handle/tede/2559
identifier_str_mv MONTEIRO, Laura Lisieux dos Santos. An??lise do efeito estrutural de varia????es de nucleot??deos ??nicos, causadores de resist??ncia a glicocorticoides, presentes no gene codificador da prote??na receptora de glicocorticoides (NR3C1). 2019. 113 f. Disserta????o (Programa Stricto Sensu em Ci??ncias Gen??micas e Biotecnologia) - Universidade Cat??lica de Bras??lia, Bras??lia, 2019.
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dc.publisher.country.fl_str_mv Brasil
dc.publisher.department.fl_str_mv Escola de Sa??de e Medicina
publisher.none.fl_str_mv Universidade Cat??lica de Bras??lia
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