Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model

AMBER/PM3 hybrid model allowed determining the structural properties of 5FU and imiquimod individually and after the adsorption of chitosan hydrogels crosslinked with genipin, respectively. It was observed that the Gibbs free energy (ΔG) decreases with the adsorption, but indicates thermodynamic sta...

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Autores:
Rangel-Vázquez, Norma Aurea
Villanueva-García, Dulce Nallely
Kalla, Jonathan
Tipo de recurso:
Article of journal
Fecha de publicación:
2018
Institución:
Universidad Nacional de Colombia
Repositorio:
Universidad Nacional de Colombia
Idioma:
spa
OAI Identifier:
oai:repositorio.unal.edu.co:unal/66244
Acceso en línea:
https://repositorio.unal.edu.co/handle/unal/66244
http://bdigital.unal.edu.co/67268/
Palabra clave:
54 Química y ciencias afines / Chemistry
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
Rights
openAccess
License
Atribución-NoComercial 4.0 Internacional
id UNACIONAL2_8b5d961bb621115a7e7de5c18e5b4f3b
oai_identifier_str oai:repositorio.unal.edu.co:unal/66244
network_acronym_str UNACIONAL2
network_name_str Universidad Nacional de Colombia
repository_id_str
dc.title.spa.fl_str_mv Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model
title Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model
spellingShingle Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model
54 Química y ciencias afines / Chemistry
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
title_short Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model
title_full Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model
title_fullStr Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model
title_full_unstemmed Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model
title_sort Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model
dc.creator.fl_str_mv Rangel-Vázquez, Norma Aurea
Villanueva-García, Dulce Nallely
Kalla, Jonathan
dc.contributor.author.spa.fl_str_mv Rangel-Vázquez, Norma Aurea
Villanueva-García, Dulce Nallely
Kalla, Jonathan
dc.subject.ddc.spa.fl_str_mv 54 Química y ciencias afines / Chemistry
topic 54 Química y ciencias afines / Chemistry
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
dc.subject.proposal.spa.fl_str_mv 5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
5FU
Imiquimod
AMBER
PM3
FTIR
MESP
Gibbs
description AMBER/PM3 hybrid model allowed determining the structural properties of 5FU and imiquimod individually and after the adsorption of chitosan hydrogels crosslinked with genipin, respectively. It was observed that the Gibbs free energy (ΔG) decreases with the adsorption, but indicates thermodynamic stability and spontaneity in both processes; ΔG was verified by the increase in the dipole moments. On the one hand, the partition coefficient established the hydrophilic character with respect to the water present in the hydrogel, which increases with the adsorption. The FTIR showed that there were displacements in the signals, however, the hydrogen bond bands attributed to the formation of new bonds to perform the adsorption of the drugs were observed. The adsorption was verified by the MESP and the surface analysis, where the distribution of nucleophilic and electrophilic zone was observed.
publishDate 2018
dc.date.issued.spa.fl_str_mv 2018-05-01
dc.date.accessioned.spa.fl_str_mv 2019-07-03T01:45:20Z
dc.date.available.spa.fl_str_mv 2019-07-03T01:45:20Z
dc.type.spa.fl_str_mv Artículo de revista
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dc.type.driver.spa.fl_str_mv info:eu-repo/semantics/article
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dc.type.content.spa.fl_str_mv Text
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format http://purl.org/coar/resource_type/c_6501
status_str publishedVersion
dc.identifier.issn.spa.fl_str_mv ISSN: 2357-3791
dc.identifier.uri.none.fl_str_mv https://repositorio.unal.edu.co/handle/unal/66244
dc.identifier.eprints.spa.fl_str_mv http://bdigital.unal.edu.co/67268/
identifier_str_mv ISSN: 2357-3791
url https://repositorio.unal.edu.co/handle/unal/66244
http://bdigital.unal.edu.co/67268/
dc.language.iso.spa.fl_str_mv spa
language spa
dc.relation.spa.fl_str_mv https://revistas.unal.edu.co/index.php/rcolquim/article/view/67352
dc.relation.ispartof.spa.fl_str_mv Universidad Nacional de Colombia Revistas electrónicas UN Revista Colombiana de Química
Revista Colombiana de Química
dc.relation.references.spa.fl_str_mv Rangel-Vázquez, Norma Aurea and Villanueva-García, Dulce Nallely and Kalla, Jonathan (2018) Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model. Revista Colombiana de Química, 47 (2). pp. 28-35. ISSN 2357-3791
dc.rights.spa.fl_str_mv Derechos reservados - Universidad Nacional de Colombia
dc.rights.coar.fl_str_mv http://purl.org/coar/access_right/c_abf2
dc.rights.license.spa.fl_str_mv Atribución-NoComercial 4.0 Internacional
dc.rights.uri.spa.fl_str_mv http://creativecommons.org/licenses/by-nc/4.0/
dc.rights.accessrights.spa.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv Atribución-NoComercial 4.0 Internacional
Derechos reservados - Universidad Nacional de Colombia
http://creativecommons.org/licenses/by-nc/4.0/
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.mimetype.spa.fl_str_mv application/pdf
dc.publisher.spa.fl_str_mv Universidad Nacional de Colombia - Sede Bogotá - Facultad de Ciencias - Departamento de Química
institution Universidad Nacional de Colombia
bitstream.url.fl_str_mv https://repositorio.unal.edu.co/bitstream/unal/66244/1/67352-385688-1-PB.pdf
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repository.name.fl_str_mv Repositorio Institucional Universidad Nacional de Colombia
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spelling Atribución-NoComercial 4.0 InternacionalDerechos reservados - Universidad Nacional de Colombiahttp://creativecommons.org/licenses/by-nc/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Rangel-Vázquez, Norma Aurea0afbe4f0-2693-4681-9274-3ea59a077de3300Villanueva-García, Dulce Nallely786517eb-315a-4815-a83d-ce8bc4fa1ebf300Kalla, Jonathan6c07b705-718f-4902-b994-34791e56d2583002019-07-03T01:45:20Z2019-07-03T01:45:20Z2018-05-01ISSN: 2357-3791https://repositorio.unal.edu.co/handle/unal/66244http://bdigital.unal.edu.co/67268/AMBER/PM3 hybrid model allowed determining the structural properties of 5FU and imiquimod individually and after the adsorption of chitosan hydrogels crosslinked with genipin, respectively. It was observed that the Gibbs free energy (ΔG) decreases with the adsorption, but indicates thermodynamic stability and spontaneity in both processes; ΔG was verified by the increase in the dipole moments. On the one hand, the partition coefficient established the hydrophilic character with respect to the water present in the hydrogel, which increases with the adsorption. The FTIR showed that there were displacements in the signals, however, the hydrogen bond bands attributed to the formation of new bonds to perform the adsorption of the drugs were observed. The adsorption was verified by the MESP and the surface analysis, where the distribution of nucleophilic and electrophilic zone was observed.O modelo hibrido AMBER/PM3 permitiu determinar as propriedades estruturadas do 5FU e imiquimod individualmente e depois da adsorção em hidrogeles de quitosano entrecruzados com genipina, respectivamente. Observou-se que o poder livre de Gibbs (ΔG) diminui com a adsorção, sem embargo, em ambos os processos se encontró estabilidade termodinâmica e espontaneidad; ΔG foi verificado através do aumento nos momentos de dipolares. Por outro lado, o coeficiente de divisão estabeleceu o carácter hidrofílico em relação à água presente no hidrogel, o qual aumenta com a adsorção. El FTIR evidenció que existem deslocamentos em las señales. Se observe as bandas de puente de hidrógeno, atribuições à formação de enlaces, para realizar a adsorção dos fármacos. A adsorção foi verificada através do MESP e os análises de superfície, em donde se apreciou a distribuição de zonas nucleofílicas e eletrofílicas.El modelo hibrido AMBER/PM3permitió determinar las propiedades estructurales del 5FU e imiquimod individualmente y después de la adsorción en hidrogeles de quitosano entrecruzados con genipina, respectivamente. Se observó que la energía libre de Gibbs (ΔG) disminuye con la adsorción, sin embargo, en ambos procesos se encontró estabilidad termodinámica y espontaneidad; ΔG fue verificado mediante el incremento en los momentos dipolares. Por otro lado, el coeficiente de partición estableció el carácter hidrofìlico con respecto al agua presente en el hidrogel, el cual aumenta con la adsorción. El FTIR evidenció que existen desplazamientos en las señales. Se observaron las bandas de puente de hidrógeno, atribuidas a la formación de enlaces, para realizar la adsorción de los fármacos. La adsorción fue verificada mediante los MESP y los análisis de superficie, en donde se apreció la distribución de zonas nucleofílicas y electrofílicas.application/pdfspaUniversidad Nacional de Colombia - Sede Bogotá - Facultad de Ciencias - Departamento de Químicahttps://revistas.unal.edu.co/index.php/rcolquim/article/view/67352Universidad Nacional de Colombia Revistas electrónicas UN Revista Colombiana de QuímicaRevista Colombiana de QuímicaRangel-Vázquez, Norma Aurea and Villanueva-García, Dulce Nallely and Kalla, Jonathan (2018) Structural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid model. Revista Colombiana de Química, 47 (2). pp. 28-35. ISSN 2357-379154 Química y ciencias afines / Chemistry5FUImiquimodAMBERPM3FTIRMESPGibbs5FUImiquimodAMBERPM3FTIRMESPGibbs5FUImiquimodAMBERPM3FTIRMESPGibbsStructural analysis of adsorption processes of 5FU and imiquimodon hydrogels using AMBER/PM3 hybrid modelArtículo de revistainfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85Texthttp://purl.org/redcol/resource_type/ARTORIGINAL67352-385688-1-PB.pdfapplication/pdf1042968https://repositorio.unal.edu.co/bitstream/unal/66244/1/67352-385688-1-PB.pdf34f0d463ddd082eb9f0b94ec9f6795daMD51THUMBNAIL67352-385688-1-PB.pdf.jpg67352-385688-1-PB.pdf.jpgGenerated Thumbnailimage/jpeg7426https://repositorio.unal.edu.co/bitstream/unal/66244/2/67352-385688-1-PB.pdf.jpgbe2cb8f248fc4a9a541af28c1e6fde56MD52unal/66244oai:repositorio.unal.edu.co:unal/662442023-05-24 23:02:49.781Repositorio Institucional Universidad Nacional de Colombiarepositorio_nal@unal.edu.co

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