Molecular modeling study of para amino benzoic acids recognition by β-cyclodextrin

Detalhes bibliográficos
Autor(a) principal: Fatiha, Madi
Data de Publicação: 2009
Outros Autores: Djameleddine, Khatmi, Leila, largate
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFMS
Texto Completo: https://repositorio.ufms.br/handle/123456789/5248
Resumo: AM1 and PM3 methods were applied to investigate equilibrium geometries of inclusion complexes formed between β-CD and neutral, anionic and cationic species of PABA (Para amino benzoic acid). β-CD can bind to these three species (two possible orientations A or B) with negative binding energy, where the preference between A and B orientation of each PABA species is due to H-bond interaction. Finally, the HOMO and LUMO energies of each complex were calculated and compared.
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spelling 2022-10-19T18:01:43Z2022-10-19T18:01:43Z2009-02-151984-6428https://repositorio.ufms.br/handle/123456789/5248AM1 and PM3 methods were applied to investigate equilibrium geometries of inclusion complexes formed between β-CD and neutral, anionic and cationic species of PABA (Para amino benzoic acid). β-CD can bind to these three species (two possible orientations A or B) with negative binding energy, where the preference between A and B orientation of each PABA species is due to H-bond interaction. Finally, the HOMO and LUMO energies of each complex were calculated and compared.engFundação Universidade Federal de Mato Grosso do SulUFMSBrasilOrbital: The Electronic Journal of ChemistryAttribution-NonCommercial-NoDerivs 3.0 Brazilhttp://creativecommons.org/licenses/by-nc-nd/3.0/br/info:eu-repo/semantics/openAccessCNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICAAminoácidosCiclodextrinasDNAÁcido BenzoicoAmino AcidsBenzoic AcidCyclodextrinsMolecular modeling study of para amino benzoic acids recognition by β-cyclodextrininfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article112637Fatiha, MadiDjameleddine, KhatmiLeila, largatereponame:Repositório Institucional da UFMSinstname:Universidade Federal de Mato Grosso do Sul (UFMS)instacron:UFMSLICENSElicense.txtlicense.txttext/plain; charset=utf-82031https://repositorio.ufms.br/bitstream/123456789/5248/3/license.txt9671aa5ac42cb06edaf75013367dfe04MD53CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8811https://repositorio.ufms.br/bitstream/123456789/5248/2/license_rdfe39d27027a6cc9cb039ad269a5db8e34MD52ORIGINALMolecular modeling study of para amino.pdfMolecular modeling study of para amino.pdfapplication/pdf804307https://repositorio.ufms.br/bitstream/123456789/5248/1/Molecular%20modeling%20study%20of%20para%20amino.pdfa6156bec0126a60f422879d171bb95b0MD51123456789/52482022-10-20 09:47:30.138oai:repositorio.ufms.br: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ório InstitucionalPUBhttps://repositorio.ufms.br/oai/requestri.prograd@ufms.bropendoar:21242022-10-20T13:47:30Repositório Institucional da UFMS - Universidade Federal de Mato Grosso do Sul (UFMS)false
dc.title.pt_BR.fl_str_mv Molecular modeling study of para amino benzoic acids recognition by β-cyclodextrin
title Molecular modeling study of para amino benzoic acids recognition by β-cyclodextrin
spellingShingle Molecular modeling study of para amino benzoic acids recognition by β-cyclodextrin
Fatiha, Madi
CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA
Aminoácidos
Ciclodextrinas
DNA
Ácido Benzoico
Amino Acids
Benzoic Acid
Cyclodextrins
title_short Molecular modeling study of para amino benzoic acids recognition by β-cyclodextrin
title_full Molecular modeling study of para amino benzoic acids recognition by β-cyclodextrin
title_fullStr Molecular modeling study of para amino benzoic acids recognition by β-cyclodextrin
title_full_unstemmed Molecular modeling study of para amino benzoic acids recognition by β-cyclodextrin
title_sort Molecular modeling study of para amino benzoic acids recognition by β-cyclodextrin
author Fatiha, Madi
author_facet Fatiha, Madi
Djameleddine, Khatmi
Leila, largate
author_role author
author2 Djameleddine, Khatmi
Leila, largate
author2_role author
author
dc.contributor.author.fl_str_mv Fatiha, Madi
Djameleddine, Khatmi
Leila, largate
dc.subject.cnpq.fl_str_mv CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA
topic CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA
Aminoácidos
Ciclodextrinas
DNA
Ácido Benzoico
Amino Acids
Benzoic Acid
Cyclodextrins
dc.subject.por.fl_str_mv Aminoácidos
Ciclodextrinas
DNA
Ácido Benzoico
Amino Acids
Benzoic Acid
Cyclodextrins
description AM1 and PM3 methods were applied to investigate equilibrium geometries of inclusion complexes formed between β-CD and neutral, anionic and cationic species of PABA (Para amino benzoic acid). β-CD can bind to these three species (two possible orientations A or B) with negative binding energy, where the preference between A and B orientation of each PABA species is due to H-bond interaction. Finally, the HOMO and LUMO energies of each complex were calculated and compared.
publishDate 2009
dc.date.issued.fl_str_mv 2009-02-15
dc.date.accessioned.fl_str_mv 2022-10-19T18:01:43Z
dc.date.available.fl_str_mv 2022-10-19T18:01:43Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://repositorio.ufms.br/handle/123456789/5248
dc.identifier.issn.pt_BR.fl_str_mv 1984-6428
identifier_str_mv 1984-6428
url https://repositorio.ufms.br/handle/123456789/5248
dc.language.iso.fl_str_mv eng
language eng
dc.relation.ispartof.pt_BR.fl_str_mv Orbital: The Electronic Journal of Chemistry
dc.rights.driver.fl_str_mv Attribution-NonCommercial-NoDerivs 3.0 Brazil
http://creativecommons.org/licenses/by-nc-nd/3.0/br/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution-NonCommercial-NoDerivs 3.0 Brazil
http://creativecommons.org/licenses/by-nc-nd/3.0/br/
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Fundação Universidade Federal de Mato Grosso do Sul
dc.publisher.initials.fl_str_mv UFMS
dc.publisher.country.fl_str_mv Brasil
publisher.none.fl_str_mv Fundação Universidade Federal de Mato Grosso do Sul
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFMS
instname:Universidade Federal de Mato Grosso do Sul (UFMS)
instacron:UFMS
instname_str Universidade Federal de Mato Grosso do Sul (UFMS)
instacron_str UFMS
institution UFMS
reponame_str Repositório Institucional da UFMS
collection Repositório Institucional da UFMS
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https://repositorio.ufms.br/bitstream/123456789/5248/1/Molecular%20modeling%20study%20of%20para%20amino.pdf
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