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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/72256
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dc.creatorRenato Márcio Ribeiro Vianapt_BR
dc.creatorAnna Paola Buterapt_BR
dc.creatorEliziane da Silva Santospt_BR
dc.creatorCésar Augusto Tischerpt_BR
dc.creatorRosemeire Brondi Alvespt_BR
dc.creatorRossimiriam Pereira de Freitaspt_BR
dc.creatorLuciana Guimarãespt_BR
dc.creatorFernando de Pilla Varottipt_BR
dc.creatorGustavo Henrique Ribeiro Vianapt_BR
dc.creatorClebio Soares Nascimento Juniorpt_BR
dc.date.accessioned2024-08-01T13:12:01Z-
dc.date.available2024-08-01T13:12:01Z-
dc.date.issued2016-
dc.citation.volume56pt_BR
dc.citation.issue3pt_BR
dc.citation.spage571pt_BR
dc.citation.epage579pt_BR
dc.identifier.doihttps://doi.org/10.1021/acs.jcim.5b00742pt_BR
dc.identifier.issn1549-960Xpt_BR
dc.identifier.urihttp://hdl.handle.net/1843/72256-
dc.description.resumoSynthetic 3-alkylpyridine marine alkaloid (3-APA) analogues have shown good antimalarial activity against Plasmodium falciparum. However, despite their structural originality, their molecular target was unknown. Herein, we report a proposal for the antimalarial mechanism of action of 3-APA analogues through interference with the process of hemozoin (Hz) formation. The interaction between 3-APA analogues and heme groups was investigated employing an in silico approach and biophysical techniques such as ultraviolet–visible light (UV-vis) titration and electrospray ionization–mass spectrometry (ESI-MS). The in silico approach was performed based on pure ab initio electronic structure methods in order to obtain insights at the molecular level concerning the binding process of antimalarial drugs at their target site, the heme group. In silico results showed that the formation of heme:3-APA complexes at a molecular ratio of 2:1 are more stable than 1:1 complexes. These results were further confirmed by experimental techniques, such as UV-vis and high-resolution mass spectrometry (ESI-TOF), for two of the most active 3-APA analogues.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Geraispt_BR
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.description.sponsorshipFINEP - Financiadora de Estudos e Projetos, Financiadora de Estudos e Projetospt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE QUÍMICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofJournal of Chemical Information and Modelingpt_BR
dc.rightsAcesso Restritopt_BR
dc.subjectAntimicrobial agentspt_BR
dc.subjectBioinorganic chemistrypt_BR
dc.subjectLigandspt_BR
dc.subjectMathematical methodspt_BR
dc.subjectParasitespt_BR
dc.subject.otherAgentes antiinfecciosospt_BR
dc.subject.otherQuímica bioinorgânicapt_BR
dc.subject.otherLigantes (Bioquímica)pt_BR
dc.subject.otherAlcalóidespt_BR
dc.subject.otherPlasmodium falciparumpt_BR
dc.subject.otherMaláriapt_BR
dc.subject.otherEspectrometria de massapt_BR
dc.titleRevealing the binding process of new 3-alkylpyridine marine alkaloid analogue antimalarials and the heme group: an experimental and theoretical investigationpt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://pubs.acs.org/doi/10.1021/acs.jcim.5b00742pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-6603-4770pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-8073-3970pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-6583-7958pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-0546-2549pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-6974-3724pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-6341-1718pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-2939-7780pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-1521-7486pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-2444-2554pt_BR
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