DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex

Autores
Martínez Medina, Juan José; Torres, Carola Analía; Alegre, Walter S.; Franca, Carlos Alberto; López Tévez, Libertad Leonor; Ferrer, Evelina Gloria; Okulik, Nora Beatriz; Williams, Patricia Ana María
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Calculations based on density functional methods were carried out for the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex taking into account the presence of two different conformers for the cyanoguanidine ligand. The calculated geometrical parameters and the vibrational IR and Raman spectra were in agreement with the experimental data. On the other hand, the activities of the complex, the ligands and the metal against fungal strains have been measured. The complexation increased the antifungal activity of the metal and the ligand cyanoguanidine, and slightly decreased the antifungal activity of the ligand 1,10-phenanthroline against Candida albicans, C. albicans ATCC 10231 and Candida krusei (not against the others strains of Candida). The ligand 1,10-phenanthroline and the zinc complex showed in some cases higher activity than the common antifungal drug fluconazole. The complexation also increased the post-antifungal effect in the tested strains, except for Candida parapsilosis, even with a better efficiency than those of some conventional antifungal agents. Antifungal studies were coupled with safety evaluations using the Artemia salina and the Ames tests. The zinc complex behaved as a non-mutagenic and non-toxic compound at the tested concentrations. Moreover, the zinc complex could be safer than the ligand when used as an antifungal agent. Therefore, the interaction of zinc(II) with N-containing ligands may provide a promising strategy for the development of novel and more secure drugs with antifungal activity.
Fil: Martínez Medina, Juan José. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Torres, Carola Analía. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Alegre, Walter S.. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina
Fil: Franca, Carlos Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: López Tévez, Libertad Leonor. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina
Fil: Ferrer, Evelina Gloria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Okulik, Nora Beatriz. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Williams, Patricia Ana María. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Materia
Ames And Artemia Salina Tests
Antifungal Properties
Cyanoguanidine Tautomers
Dft Calculations
Phenanthroline
Zinc Complex
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/37267
Acceder
id CONICETDig_0271531733d03c89095b88d645ca4b73
oai_identifier_str oai:ri.conicet.gov.ar:11336/37267
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complexMartínez Medina, Juan JoséTorres, Carola AnalíaAlegre, Walter S.Franca, Carlos AlbertoLópez Tévez, Libertad LeonorFerrer, Evelina GloriaOkulik, Nora BeatrizWilliams, Patricia Ana MaríaAmes And Artemia Salina TestsAntifungal PropertiesCyanoguanidine TautomersDft CalculationsPhenanthrolineZinc Complexhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Calculations based on density functional methods were carried out for the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex taking into account the presence of two different conformers for the cyanoguanidine ligand. The calculated geometrical parameters and the vibrational IR and Raman spectra were in agreement with the experimental data. On the other hand, the activities of the complex, the ligands and the metal against fungal strains have been measured. The complexation increased the antifungal activity of the metal and the ligand cyanoguanidine, and slightly decreased the antifungal activity of the ligand 1,10-phenanthroline against Candida albicans, C. albicans ATCC 10231 and Candida krusei (not against the others strains of Candida). The ligand 1,10-phenanthroline and the zinc complex showed in some cases higher activity than the common antifungal drug fluconazole. The complexation also increased the post-antifungal effect in the tested strains, except for Candida parapsilosis, even with a better efficiency than those of some conventional antifungal agents. Antifungal studies were coupled with safety evaluations using the Artemia salina and the Ames tests. The zinc complex behaved as a non-mutagenic and non-toxic compound at the tested concentrations. Moreover, the zinc complex could be safer than the ligand when used as an antifungal agent. Therefore, the interaction of zinc(II) with N-containing ligands may provide a promising strategy for the development of novel and more secure drugs with antifungal activity.Fil: Martínez Medina, Juan José. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Torres, Carola Analía. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Alegre, Walter S.. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; ArgentinaFil: Franca, Carlos Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: López Tévez, Libertad Leonor. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; ArgentinaFil: Ferrer, Evelina Gloria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Okulik, Nora Beatriz. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Williams, Patricia Ana María. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaElsevier Science2015-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/37267Martínez Medina, Juan José; Torres, Carola Analía; Alegre, Walter S.; Franca, Carlos Alberto; López Tévez, Libertad Leonor; et al.; DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex; Elsevier Science; Journal of Molecular Structure; 1100; 8-2015; 366-3750022-28601872-8014CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286015301721info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2015.07.061info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:59:18Zoai:ri.conicet.gov.ar:11336/37267instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:59:19.13CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex
title DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex
spellingShingle DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex
Martínez Medina, Juan José
Ames And Artemia Salina Tests
Antifungal Properties
Cyanoguanidine Tautomers
Dft Calculations
Phenanthroline
Zinc Complex
title_short DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex
title_full DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex
title_fullStr DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex
title_full_unstemmed DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex
title_sort DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex
dc.creator.none.fl_str_mv Martínez Medina, Juan José
Torres, Carola Analía
Alegre, Walter S.
Franca, Carlos Alberto
López Tévez, Libertad Leonor
Ferrer, Evelina Gloria
Okulik, Nora Beatriz
Williams, Patricia Ana María
author Martínez Medina, Juan José
author_facet Martínez Medina, Juan José
Torres, Carola Analía
Alegre, Walter S.
Franca, Carlos Alberto
López Tévez, Libertad Leonor
Ferrer, Evelina Gloria
Okulik, Nora Beatriz
Williams, Patricia Ana María
author_role author
author2 Torres, Carola Analía
Alegre, Walter S.
Franca, Carlos Alberto
López Tévez, Libertad Leonor
Ferrer, Evelina Gloria
Okulik, Nora Beatriz
Williams, Patricia Ana María
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Ames And Artemia Salina Tests
Antifungal Properties
Cyanoguanidine Tautomers
Dft Calculations
Phenanthroline
Zinc Complex
topic Ames And Artemia Salina Tests
Antifungal Properties
Cyanoguanidine Tautomers
Dft Calculations
Phenanthroline
Zinc Complex
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Calculations based on density functional methods were carried out for the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex taking into account the presence of two different conformers for the cyanoguanidine ligand. The calculated geometrical parameters and the vibrational IR and Raman spectra were in agreement with the experimental data. On the other hand, the activities of the complex, the ligands and the metal against fungal strains have been measured. The complexation increased the antifungal activity of the metal and the ligand cyanoguanidine, and slightly decreased the antifungal activity of the ligand 1,10-phenanthroline against Candida albicans, C. albicans ATCC 10231 and Candida krusei (not against the others strains of Candida). The ligand 1,10-phenanthroline and the zinc complex showed in some cases higher activity than the common antifungal drug fluconazole. The complexation also increased the post-antifungal effect in the tested strains, except for Candida parapsilosis, even with a better efficiency than those of some conventional antifungal agents. Antifungal studies were coupled with safety evaluations using the Artemia salina and the Ames tests. The zinc complex behaved as a non-mutagenic and non-toxic compound at the tested concentrations. Moreover, the zinc complex could be safer than the ligand when used as an antifungal agent. Therefore, the interaction of zinc(II) with N-containing ligands may provide a promising strategy for the development of novel and more secure drugs with antifungal activity.
Fil: Martínez Medina, Juan José. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Torres, Carola Analía. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Alegre, Walter S.. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina
Fil: Franca, Carlos Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: López Tévez, Libertad Leonor. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina
Fil: Ferrer, Evelina Gloria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Okulik, Nora Beatriz. Universidad Nacional del Chaco Austral. Departamento de Ciencias Basicas y Aplicadas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Williams, Patricia Ana María. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
description Calculations based on density functional methods were carried out for the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex taking into account the presence of two different conformers for the cyanoguanidine ligand. The calculated geometrical parameters and the vibrational IR and Raman spectra were in agreement with the experimental data. On the other hand, the activities of the complex, the ligands and the metal against fungal strains have been measured. The complexation increased the antifungal activity of the metal and the ligand cyanoguanidine, and slightly decreased the antifungal activity of the ligand 1,10-phenanthroline against Candida albicans, C. albicans ATCC 10231 and Candida krusei (not against the others strains of Candida). The ligand 1,10-phenanthroline and the zinc complex showed in some cases higher activity than the common antifungal drug fluconazole. The complexation also increased the post-antifungal effect in the tested strains, except for Candida parapsilosis, even with a better efficiency than those of some conventional antifungal agents. Antifungal studies were coupled with safety evaluations using the Artemia salina and the Ames tests. The zinc complex behaved as a non-mutagenic and non-toxic compound at the tested concentrations. Moreover, the zinc complex could be safer than the ligand when used as an antifungal agent. Therefore, the interaction of zinc(II) with N-containing ligands may provide a promising strategy for the development of novel and more secure drugs with antifungal activity.
publishDate 2015
dc.date.none.fl_str_mv 2015-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/37267
Martínez Medina, Juan José; Torres, Carola Analía; Alegre, Walter S.; Franca, Carlos Alberto; López Tévez, Libertad Leonor; et al.; DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex; Elsevier Science; Journal of Molecular Structure; 1100; 8-2015; 366-375
0022-2860
1872-8014
CONICET Digital
CONICET
url http://hdl.handle.net/11336/37267
identifier_str_mv Martínez Medina, Juan José; Torres, Carola Analía; Alegre, Walter S.; Franca, Carlos Alberto; López Tévez, Libertad Leonor; et al.; DFT vibrational assignments, in vitro antifungal activity, genotoxic and acute toxicity determinations of the [Zn(phen)2(cnge)(H2O)](NO3)2·H2O complex; Elsevier Science; Journal of Molecular Structure; 1100; 8-2015; 366-375
0022-2860
1872-8014
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286015301721
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2015.07.061
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842269574607667200
score 13.13397

Publicaciones similares