Polymorphism in Cisplatin Anticancer Drug

Detalhes bibliográficos
Autor(a) principal: Marques, M. Paula M.
Data de Publicação: 2013
Outros Autores: Valero, Rosendo, Parker, Stewart F., Tomkinson, John, Carvalho, Luís A. E. Batista de
Tipo de documento: Artigo
Idioma: por
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/34023
https://doi.org/10.1021/jp403486z
Resumo: This study reports a combined experimental and theoretical study of the solid-state polymorphism of the anticancer agent cisplatin. A complete assignment was performed for the inelastic neutron scattering (INS) and Raman spectra collected simultaneously for cisplatin, at different temperatures, with a view to obtain reliable and definitive evidence of the relative thermal stability of its α and β polymorphic species. A marked temperature-dependent hysteresis was observed, as previously reported in the literature. Theoretical calculations were carried out at the density functional theory level, using a plane-wave basis set approach and pseudopotentials. A detailed comparison with the experimental Raman and INS data showed that the α polymorph is present at the lowest temperatures, whereas the β form occurs near room temperature. Furthermore, regions of coexistence of both forms are identified, which depend on the working mode (heating or cooling). These findings imply that Raman spectroscopy allows clear identification of the α and β polymorphs at a given temperature and can unambiguously discriminate between them. Elucidation of the polymorphic equilibrium of this widely used anticancer drug is paramount for its pharmaceutical preparation and storage conditions.
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spelling Polymorphism in Cisplatin Anticancer DrugAntineoplastic AgentsCisplatinModels, MolecularSpectrum Analysis, RamanTemperatureThis study reports a combined experimental and theoretical study of the solid-state polymorphism of the anticancer agent cisplatin. A complete assignment was performed for the inelastic neutron scattering (INS) and Raman spectra collected simultaneously for cisplatin, at different temperatures, with a view to obtain reliable and definitive evidence of the relative thermal stability of its α and β polymorphic species. A marked temperature-dependent hysteresis was observed, as previously reported in the literature. Theoretical calculations were carried out at the density functional theory level, using a plane-wave basis set approach and pseudopotentials. A detailed comparison with the experimental Raman and INS data showed that the α polymorph is present at the lowest temperatures, whereas the β form occurs near room temperature. Furthermore, regions of coexistence of both forms are identified, which depend on the working mode (heating or cooling). These findings imply that Raman spectroscopy allows clear identification of the α and β polymorphs at a given temperature and can unambiguously discriminate between them. Elucidation of the polymorphic equilibrium of this widely used anticancer drug is paramount for its pharmaceutical preparation and storage conditions.2013info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/34023http://hdl.handle.net/10316/34023https://doi.org/10.1021/jp403486zporMarques, M. Paula M.Valero, RosendoParker, Stewart F.Tomkinson, JohnCarvalho, Luís A. E. Batista deinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2021-09-22T08:28:20Zoai:estudogeral.uc.pt:10316/34023Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:55:25.976586Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Polymorphism in Cisplatin Anticancer Drug
title Polymorphism in Cisplatin Anticancer Drug
spellingShingle Polymorphism in Cisplatin Anticancer Drug
Marques, M. Paula M.
Antineoplastic Agents
Cisplatin
Models, Molecular
Spectrum Analysis, Raman
Temperature
title_short Polymorphism in Cisplatin Anticancer Drug
title_full Polymorphism in Cisplatin Anticancer Drug
title_fullStr Polymorphism in Cisplatin Anticancer Drug
title_full_unstemmed Polymorphism in Cisplatin Anticancer Drug
title_sort Polymorphism in Cisplatin Anticancer Drug
author Marques, M. Paula M.
author_facet Marques, M. Paula M.
Valero, Rosendo
Parker, Stewart F.
Tomkinson, John
Carvalho, Luís A. E. Batista de
author_role author
author2 Valero, Rosendo
Parker, Stewart F.
Tomkinson, John
Carvalho, Luís A. E. Batista de
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Marques, M. Paula M.
Valero, Rosendo
Parker, Stewart F.
Tomkinson, John
Carvalho, Luís A. E. Batista de
dc.subject.por.fl_str_mv Antineoplastic Agents
Cisplatin
Models, Molecular
Spectrum Analysis, Raman
Temperature
topic Antineoplastic Agents
Cisplatin
Models, Molecular
Spectrum Analysis, Raman
Temperature
description This study reports a combined experimental and theoretical study of the solid-state polymorphism of the anticancer agent cisplatin. A complete assignment was performed for the inelastic neutron scattering (INS) and Raman spectra collected simultaneously for cisplatin, at different temperatures, with a view to obtain reliable and definitive evidence of the relative thermal stability of its α and β polymorphic species. A marked temperature-dependent hysteresis was observed, as previously reported in the literature. Theoretical calculations were carried out at the density functional theory level, using a plane-wave basis set approach and pseudopotentials. A detailed comparison with the experimental Raman and INS data showed that the α polymorph is present at the lowest temperatures, whereas the β form occurs near room temperature. Furthermore, regions of coexistence of both forms are identified, which depend on the working mode (heating or cooling). These findings imply that Raman spectroscopy allows clear identification of the α and β polymorphs at a given temperature and can unambiguously discriminate between them. Elucidation of the polymorphic equilibrium of this widely used anticancer drug is paramount for its pharmaceutical preparation and storage conditions.
publishDate 2013
dc.date.none.fl_str_mv 2013
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/34023
http://hdl.handle.net/10316/34023
https://doi.org/10.1021/jp403486z
url http://hdl.handle.net/10316/34023
https://doi.org/10.1021/jp403486z
dc.language.iso.fl_str_mv por
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