Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri

Detalhes bibliográficos
Autor(a) principal: Oliveira, Victor Valadares de
Data de Publicação: 2022
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Repositório Institucional da UFVJM
Texto Completo: http://acervo.ufvjm.edu.br/jspui/handle/1/3035
Resumo: O presente trabalho foi realizado com apoio da Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior ? Brasil (CAPES) ? C?digo de Financiamento 001.
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spelling Oliveira, Victor Valadares deDornas, F?bio PioOliveira, Eduardo de JesusOliveira, Danilo Bretas deUniversidade Federal dos Vales do Jequitinhonha e Mucuri (UFVJM)Dornas, F?bio Pio2022-10-27T20:26:03Z2022-10-27T20:26:03Z20222022-05-20OLIVEIRA, Victor Valadares de. Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri. 2022. 155 p. Disserta??o (Mestrado em Ci?ncias Farmac?uticas) ? Programa de P?s-gradua??o em Ci?ncias Farmac?uticas, Universidade Federal dos Vales do Jequitinhonha e Mucuri, Diamantina, 2022.http://acervo.ufvjm.edu.br/jspui/handle/1/3035O presente trabalho foi realizado com apoio da Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior ? Brasil (CAPES) ? C?digo de Financiamento 001.A ameba de vida livre Naegleria fowleri ? o agente etiol?gico da meningoencefalite amebiana prim?ria. Uma infec??o do sistema nervoso central de evolu??o fulminante com taxa de mortalidade de aproximadamente 97%. A hexadecilfosfocolina ? um f?rmaco utilizado no tratamento dessa doen?a, um an?logo de fosfolip?dio com propriedades anti-tumoral e anti-protozo?ria. Apesar de amebicida, o mecanismo molecular subjacente ao efeito citop?tico em Naegleria fowleri n?o ? conhecido. An?lises in silico foram feitas a fim de esclarecer isso. Enzimas de v?rios organismos cujas atividades catal?ticas s?o afetadas por intera??o molecular direta com a hexadecilfosfocolina foram identificadas em revis?o bibliogr?fica. Tais enzimas foram utilizadas na detec??o de enzimas de Naegleria fowleri atrav?s de buscas por alinhamento de sequ?ncias na base de dados AMOEBADB. As estruturas tridimensionais das enzimas recuperadas foram obtidas diretamente do PDB ou do reposit?rio do Swiss-Model. Prote?nas sem modelos prontos e n?o resolvidas experimentalmente foram modeladas pelo m?todo de homologia de sequ?ncias. Os modelos foram validados atrav?s das m?tricas GMQE e QMEANDisCO do Swiss-Model, al?m dos softwares Errat, Prove, Verify 3D e PROCHECK. O Autodock Vina foi empregado em simula??es de ancoramento molecular entre as enzimas detectadas e a hexadecilfosfocolina, empregando enzimas r?gidas e ligante flex?vel. As energias de afinidade das melhores poses de liga??o variaram entre -6.0 e -4.5 kcal/mol. Foram realizadas infer?ncias do mecanismo de a??o citop?tica baseando-se na avalia??o das redes metab?licas hipoteticamente envolvidas, todas dispon?veis nas bases KEEG e MetaCyC. Atrav?s das an?lises realizadas sugere-se que a hexadecilfosfocolina possa exercer efeito citop?tico sobre c?lulas de Naegleria fowleri ao inibir principalmente as enzimas CTP: fosfocolina-citidililtransferase (E.C. Number: 2.7.7.15) e Fosfatidilinositol 3-cinase (E.C. Number: 2.7.1.137), comprometendo os metabolismos de glicerofosfolip?dios e de fosfato de inositol. Al?m disso, ? poss?vel que a Hexadecilfosfocolina interfira na atividade das fosfolipases C (E.C. Number: 3.1.4.11) e D (E.C. Number: 3.1.4.4) que participam do mecanismo de elimina??o descrito da mesma. Foram propostos ensaios experimentais envolvendo a exposi??o de trofozo?tos de Naegleria fowleri a hexadecilfosfocolina, principalmente estudos de cin?tica enzim?tica dos alvos detectados com a finalidade de comprovar os achados feitos. Limita??es metodol?gicas foram levantadas e estrat?gias de resolu??o das mesmas elencadas. Por fim, foi apresentada uma proposta de pesquisa in?dita de um novo protocolo terap?utico contra a meningoencefalite amebiana prim?ria.Submitted by Jos? Henrique Henrique (jose.neves@ufvjm.edu.br) on 2022-10-27T20:12:16Z No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) victor_valadares_oliveira.pdf: 5857009 bytes, checksum: 1328f8b3b833857ebeebda7b09ab1171 (MD5)Approved for entry into archive by Jos? Henrique Henrique (jose.neves@ufvjm.edu.br) on 2022-10-27T20:26:03Z (GMT) No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) victor_valadares_oliveira.pdf: 5857009 bytes, checksum: 1328f8b3b833857ebeebda7b09ab1171 (MD5)Made available in DSpace on 2022-10-27T20:26:03Z (GMT). No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) victor_valadares_oliveira.pdf: 5857009 bytes, checksum: 1328f8b3b833857ebeebda7b09ab1171 (MD5) Previous issue date: 2022Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior (CAPES)Disserta??o (Mestrado) ? Programa de P?s-gradua??o em Ci?ncias Farmac?uticas, Universidade Federal dos Vales do Jequitinhonha e Mucuri, 2022.The free-living amoeba Naegleria fowleri is the etiologic agent of primary amoebic meningoencephalitis. This is a central nervous system infection with a fulminant course with a mortality rate of approximately 97%. Hexadecylphosphocholine is a drug used in the treatment of this disease, a phospholipid analogue with anti-tumor and anti-protozoal properties. Despite being amoebicidal, the molecular mechanism underlying the cytopathic effect in Naegleria fowleri is not known. In silico analyzes were performed in order to clarify this. Enzymes from several organisms whose catalytic activities are affected by direct molecular interaction with hexadecylphosphocholine were identified in a literature review. Such enzymes were used to detect Naegleria fowleri enzymes through sequence alignment searches in the AMOEBADB database. The three-dimensional structures of the recovered enzymes were obtained directly from the PDB or from the Swiss-Model repository. Proteins without ready-made and experimentally unresolved models were modeled by the sequence homology method. The models were validated using the Swiss-Model metrics GMQE and QMEANDisCO, in addition to Errat, Prove, Verify 3D and PROCHECK software. Autodock Vina was used in molecular docking simula t ions between the detected enzymes and hexadecylphosphocholine, using rigid enzymes and flexible ligand. The affinity energies of the best binding poses ranged from -6.0 to -4.5 kcal/mol. Inferences of the cytopathic mechanism of action were made based on the evaluation of the hypothetically involved metabolic networks, all available in the KEEG and MetaCyC databases. Through the performed analyzes it is suggested that hexadecylphosphocholine may exert a cytopathic effect on Naegleria fowleri cells by inhibiting mainly the CTP enzymes: phosphocholine-cytidylyltransferase (E.C. Number: 2.7.7.15) and Phosphatidylinositol 3-kinase (E.C. Number: 2.7.1.137), compromising the metabolism of glycerophospholipids and inositol phosphate. In addition, it is possible that hexadecylphosphocholine interferes with the activity of phospholipases C (E.C. Number: 3.1.4.11) and D (E.C. Number: 3.1.4.4) that participate in its described elimination mechanism. Experimental assays involving the exposure of Naegleria fowleri trophozoites to hexadecylphosphocholine were proposed, mainly studies of enzymatic kinetics of the targets detected in order to prove the findings made. Methodological limitations were raised and strategies for their resolution were listed. Finally, an unprecedented research proposal was presented for a new therapeutic protocol against primary amoebic meningoencephalitis.porUFVJMA concess?o da licen?a deste item refere-se ao ? termo de autoriza??o impresso assinado pelo autor, assim como na licen?a Creative Commons, com as seguintes condi??es: Na qualidade de titular dos direitos de autor da publica??o, autorizo a Universidade Federal dos Vales do Jequitinhonha e Mucuri e o IBICT a disponibilizar por meio de seus reposit?rios, sem ressarcimento dos direitos autorais, de acordo com a Lei n? 9610/98, o texto integral da obra disponibilizada, conforme permiss?es assinaladas, para fins de leitura, impress?o e/ou download, a t?tulo de divulga??o da produ??o cient?fica brasileira, e preserva??o, a partir desta data.info:eu-repo/semantics/openAccessExplora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleriinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisNaegleria fowleriCentral nervous system protozoal infectionsAmebicidesMolecular docking simulationMolecular mechanisms of pharmacological actionInfec??es protozo?rias do sistema nervoso centralAmebicidasSimula??o de acoplamento molecularMecanismos moleculares de a??o farmacol?gicareponame:Repositório Institucional da UFVJMinstname:Universidade Federal dos Vales do Jequitinhonha e Mucuri (UFVJM)instacron:UFVJMTEXTvictor_valadares_oliveira.pdf.txtvictor_valadares_oliveira.pdf.txtExtracted texttext/plain273738http://acervo.ufvjm.edu.br/jspui/bitstream/1/3035/6/victor_valadares_oliveira.pdf.txtdc303a88d4d33d08d9e8e886a570d702MD56LICENSElicense.txtlicense.txttext/plain; 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dc.title.pt_BR.fl_str_mv Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri
title Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri
spellingShingle Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri
Oliveira, Victor Valadares de
Naegleria fowleri
Central nervous system protozoal infections
Amebicides
Molecular docking simulation
Molecular mechanisms of pharmacological action
Infec??es protozo?rias do sistema nervoso central
Amebicidas
Simula??o de acoplamento molecular
Mecanismos moleculares de a??o farmacol?gica
title_short Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri
title_full Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri
title_fullStr Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri
title_full_unstemmed Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri
title_sort Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri
author Oliveira, Victor Valadares de
author_facet Oliveira, Victor Valadares de
author_role author
dc.contributor.referee.none.fl_str_mv Dornas, F?bio Pio
Oliveira, Eduardo de Jesus
Oliveira, Danilo Bretas de
dc.contributor.institution.pt_BR.fl_str_mv Universidade Federal dos Vales do Jequitinhonha e Mucuri (UFVJM)
dc.contributor.author.fl_str_mv Oliveira, Victor Valadares de
dc.contributor.advisor1.fl_str_mv Dornas, F?bio Pio
contributor_str_mv Dornas, F?bio Pio
dc.subject.keyword.en.fl_str_mv Naegleria fowleri
Central nervous system protozoal infections
Amebicides
Molecular docking simulation
Molecular mechanisms of pharmacological action
topic Naegleria fowleri
Central nervous system protozoal infections
Amebicides
Molecular docking simulation
Molecular mechanisms of pharmacological action
Infec??es protozo?rias do sistema nervoso central
Amebicidas
Simula??o de acoplamento molecular
Mecanismos moleculares de a??o farmacol?gica
dc.subject.keyword.pt_BR.fl_str_mv Infec??es protozo?rias do sistema nervoso central
Amebicidas
Simula??o de acoplamento molecular
Mecanismos moleculares de a??o farmacol?gica
description O presente trabalho foi realizado com apoio da Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior ? Brasil (CAPES) ? C?digo de Financiamento 001.
publishDate 2022
dc.date.submitted.none.fl_str_mv 2022-05-20
dc.date.accessioned.fl_str_mv 2022-10-27T20:26:03Z
dc.date.available.fl_str_mv 2022-10-27T20:26:03Z
dc.date.issued.fl_str_mv 2022
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/masterThesis
format masterThesis
status_str publishedVersion
dc.identifier.citation.fl_str_mv OLIVEIRA, Victor Valadares de. Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri. 2022. 155 p. Disserta??o (Mestrado em Ci?ncias Farmac?uticas) ? Programa de P?s-gradua??o em Ci?ncias Farmac?uticas, Universidade Federal dos Vales do Jequitinhonha e Mucuri, Diamantina, 2022.
dc.identifier.uri.fl_str_mv http://acervo.ufvjm.edu.br/jspui/handle/1/3035
identifier_str_mv OLIVEIRA, Victor Valadares de. Explora??o in silico da a??o farmacol?gica da Hexadecilfosfocolina em ameba de vida livre Naegleria fowleri. 2022. 155 p. Disserta??o (Mestrado em Ci?ncias Farmac?uticas) ? Programa de P?s-gradua??o em Ci?ncias Farmac?uticas, Universidade Federal dos Vales do Jequitinhonha e Mucuri, Diamantina, 2022.
url http://acervo.ufvjm.edu.br/jspui/handle/1/3035
dc.language.iso.fl_str_mv por
language por
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv UFVJM
publisher.none.fl_str_mv UFVJM
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFVJM
instname:Universidade Federal dos Vales do Jequitinhonha e Mucuri (UFVJM)
instacron:UFVJM
instname_str Universidade Federal dos Vales do Jequitinhonha e Mucuri (UFVJM)
instacron_str UFVJM
institution UFVJM
reponame_str Repositório Institucional da UFVJM
collection Repositório Institucional da UFVJM
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