Estrutura e propriedades de elipticinas
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2005 |
| Outros Autores: | , , , , |
| Tipo de documento: | Artigo |
| Idioma: | por |
| Título da fonte: | Repositório Institucional da UFJF |
| Texto Completo: | http://dx.doi.org/10.1590/S0100-40422005000100006 https://repositorio.ufjf.br/jspui/handle/ufjf/9093 |
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2019-02-22T11:55:50Z2019-02-182019-02-22T11:55:50Z2005-022813036http://dx.doi.org/10.1590/S0100-40422005000100006https://repositorio.ufjf.br/jspui/handle/ufjf/9093-The ellipticines constitute a broad class of molecules with antitumor activity. In the present work we analyzed the structure and properties of a series of ellipticine derivatives in the gas phase and in solution using quantum mechanical and Monte Carlo methods. The results showed a good correlation between the solvation energies in water obtained with the continuum model and the Monte Carlo simulation. Molecular descriptors were considered in the development of QSAR models using the DNA association constant (log Kapp) as biological data. The results showed that the DNA binding is dominated by electronic parameters, with small contributions from the molecular volume and area.por--BrasilQuímica Nova-EllipticineAb initio calculationQSAREstrutura e propriedades de elipticinasStructure and properties of ellipticinesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleCirino, José J. V.Belletato, PauloDantas, Sócrates de OliveiraRibeiro, LucicleideFerreira, Gilson RodriguesSantos, Hélio Ferreira dosinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFJFinstname:Universidade Federal de Juiz de Fora (UFJF)instacron:UFJFTHUMBNAILEstrutura e propriedades de elipticinas.pdf.jpgEstrutura e propriedades de elipticinas.pdf.jpgGenerated Thumbnailimage/jpeg1635https://repositorio.ufjf.br/jspui/bitstream/ufjf/9093/4/Estrutura%20e%20propriedades%20de%20elipticinas.pdf.jpg1ed1607f38199ab986cf1f45fb043accMD54ORIGINALEstrutura e propriedades de elipticinas.pdfEstrutura e propriedades de elipticinas.pdfapplication/pdf346601https://repositorio.ufjf.br/jspui/bitstream/ufjf/9093/1/Estrutura%20e%20propriedades%20de%20elipticinas.pdf1c4ec755c866349164e2b660f5ca9672MD51LICENSElicense.txtlicense.txttext/plain; charset=utf-82197https://repositorio.ufjf.br/jspui/bitstream/ufjf/9093/2/license.txt000e18a5aee6ca21bb5811ddf55fc37bMD52TEXTEstrutura e propriedades de elipticinas.pdf.txtEstrutura e propriedades de elipticinas.pdf.txtExtracted texttext/plain31230https://repositorio.ufjf.br/jspui/bitstream/ufjf/9093/3/Estrutura%20e%20propriedades%20de%20elipticinas.pdf.txt2705b11e324baece9b67af1a75b3aa17MD53ufjf/90932019-06-16 12:21:57.859oai:hermes.cpd.ufjf.br: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Repositório InstitucionalPUBhttps://repositorio.ufjf.br/oai/requestopendoar:2019-06-16T15:21:57Repositório Institucional da UFJF - Universidade Federal de Juiz de Fora (UFJF)false |
| dc.title.pt_BR.fl_str_mv |
Estrutura e propriedades de elipticinas |
| dc.title.alternative.pt_BR.fl_str_mv |
Structure and properties of ellipticines |
| title |
Estrutura e propriedades de elipticinas |
| spellingShingle |
Estrutura e propriedades de elipticinas Cirino, José J. V. - Ellipticine Ab initio calculation QSAR |
| title_short |
Estrutura e propriedades de elipticinas |
| title_full |
Estrutura e propriedades de elipticinas |
| title_fullStr |
Estrutura e propriedades de elipticinas |
| title_full_unstemmed |
Estrutura e propriedades de elipticinas |
| title_sort |
Estrutura e propriedades de elipticinas |
| author |
Cirino, José J. V. |
| author_facet |
Cirino, José J. V. Belletato, Paulo Dantas, Sócrates de Oliveira Ribeiro, Lucicleide Ferreira, Gilson Rodrigues Santos, Hélio Ferreira dos |
| author_role |
author |
| author2 |
Belletato, Paulo Dantas, Sócrates de Oliveira Ribeiro, Lucicleide Ferreira, Gilson Rodrigues Santos, Hélio Ferreira dos |
| author2_role |
author author author author author |
| dc.contributor.author.fl_str_mv |
Cirino, José J. V. Belletato, Paulo Dantas, Sócrates de Oliveira Ribeiro, Lucicleide Ferreira, Gilson Rodrigues Santos, Hélio Ferreira dos |
| dc.subject.cnpq.fl_str_mv |
- |
| topic |
- Ellipticine Ab initio calculation QSAR |
| dc.subject.por.fl_str_mv |
Ellipticine Ab initio calculation QSAR |
| description |
- |
| publishDate |
2005 |
| dc.date.issued.fl_str_mv |
2005-02 |
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2019-02-22T11:55:50Z |
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2019-02-18 2019-02-22T11:55:50Z |
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info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/article |
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https://repositorio.ufjf.br/jspui/handle/ufjf/9093 |
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http://dx.doi.org/10.1590/S0100-40422005000100006 |
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por |
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Química Nova |
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