On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies
- Autores
- Quispe Castillo, Patricia Araceli; Lavecchia, Martín José; León, Ignacio Esteban
- Año de publicación
- 2019
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Survivin protein is a metalloprotein member of the inhibitors of apoptosis proteins family, involved in the regulation of programmed cell death. Due to the recent development of antitumor therapies having survivin as molecular target, several strategies to interfere with the expression or function of survivin have emerged. This work describes the discovery of a new potential inhibitor of survivin function using a computer-aided drug design approach. Structure-based virtual screening and molecular dynamic simulations were carried out to select two compounds as possible inhibitors. According to the binding energy, possible ligand localization is in a cavity, close to dimerization interface. Next, cell-based assays were performed on three cell lines: two with tumor phenotype and over-expression of survivin, and another with normal phenotype and low expression of survivin. One of the selected compounds shows a selectively antitumor effect on panel cell lines suggesting that the compound effect could be correlated with the survivin expression.
Centro de Química Inorgánica - Materia
-
Química
Molecular biology
Computational biology
Bioinformatics
Survivin
Inhibitors
Docking studies
Molecular dynamics - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-nd/4.0/
- Repositorio
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/107168
Ver los metadatos del registro completo
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On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studiesQuispe Castillo, Patricia AraceliLavecchia, Martín JoséLeón, Ignacio EstebanQuímicaMolecular biologyComputational biologyBioinformaticsSurvivinInhibitorsDocking studiesMolecular dynamicsSurvivin protein is a metalloprotein member of the inhibitors of apoptosis proteins family, involved in the regulation of programmed cell death. Due to the recent development of antitumor therapies having survivin as molecular target, several strategies to interfere with the expression or function of survivin have emerged. This work describes the discovery of a new potential inhibitor of survivin function using a computer-aided drug design approach. Structure-based virtual screening and molecular dynamic simulations were carried out to select two compounds as possible inhibitors. According to the binding energy, possible ligand localization is in a cavity, close to dimerization interface. Next, cell-based assays were performed on three cell lines: two with tumor phenotype and over-expression of survivin, and another with normal phenotype and low expression of survivin. One of the selected compounds shows a selectively antitumor effect on panel cell lines suggesting that the compound effect could be correlated with the survivin expression.Centro de Química Inorgánica2019info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/107168enginfo:eu-repo/semantics/altIdentifier/url/http://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC6699424&blobtype=pdfinfo:eu-repo/semantics/altIdentifier/issn/2405-8440info:eu-repo/semantics/altIdentifier/pmid/31440594info:eu-repo/semantics/altIdentifier/doi/10.1016/j.heliyon.2019.e02238info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:23:51Zoai:sedici.unlp.edu.ar:10915/107168Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:23:51.966SEDICI (UNLP) - Universidad Nacional de La Platafalse |
dc.title.none.fl_str_mv |
On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies |
title |
On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies |
spellingShingle |
On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies Quispe Castillo, Patricia Araceli Química Molecular biology Computational biology Bioinformatics Survivin Inhibitors Docking studies Molecular dynamics |
title_short |
On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies |
title_full |
On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies |
title_fullStr |
On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies |
title_full_unstemmed |
On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies |
title_sort |
On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies |
dc.creator.none.fl_str_mv |
Quispe Castillo, Patricia Araceli Lavecchia, Martín José León, Ignacio Esteban |
author |
Quispe Castillo, Patricia Araceli |
author_facet |
Quispe Castillo, Patricia Araceli Lavecchia, Martín José León, Ignacio Esteban |
author_role |
author |
author2 |
Lavecchia, Martín José León, Ignacio Esteban |
author2_role |
author author |
dc.subject.none.fl_str_mv |
Química Molecular biology Computational biology Bioinformatics Survivin Inhibitors Docking studies Molecular dynamics |
topic |
Química Molecular biology Computational biology Bioinformatics Survivin Inhibitors Docking studies Molecular dynamics |
dc.description.none.fl_txt_mv |
Survivin protein is a metalloprotein member of the inhibitors of apoptosis proteins family, involved in the regulation of programmed cell death. Due to the recent development of antitumor therapies having survivin as molecular target, several strategies to interfere with the expression or function of survivin have emerged. This work describes the discovery of a new potential inhibitor of survivin function using a computer-aided drug design approach. Structure-based virtual screening and molecular dynamic simulations were carried out to select two compounds as possible inhibitors. According to the binding energy, possible ligand localization is in a cavity, close to dimerization interface. Next, cell-based assays were performed on three cell lines: two with tumor phenotype and over-expression of survivin, and another with normal phenotype and low expression of survivin. One of the selected compounds shows a selectively antitumor effect on panel cell lines suggesting that the compound effect could be correlated with the survivin expression. Centro de Química Inorgánica |
description |
Survivin protein is a metalloprotein member of the inhibitors of apoptosis proteins family, involved in the regulation of programmed cell death. Due to the recent development of antitumor therapies having survivin as molecular target, several strategies to interfere with the expression or function of survivin have emerged. This work describes the discovery of a new potential inhibitor of survivin function using a computer-aided drug design approach. Structure-based virtual screening and molecular dynamic simulations were carried out to select two compounds as possible inhibitors. According to the binding energy, possible ligand localization is in a cavity, close to dimerization interface. Next, cell-based assays were performed on three cell lines: two with tumor phenotype and over-expression of survivin, and another with normal phenotype and low expression of survivin. One of the selected compounds shows a selectively antitumor effect on panel cell lines suggesting that the compound effect could be correlated with the survivin expression. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo 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://sedici.unlp.edu.ar/handle/10915/107168 |
url |
http://sedici.unlp.edu.ar/handle/10915/107168 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/http://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC6699424&blobtype=pdf info:eu-repo/semantics/altIdentifier/issn/2405-8440 info:eu-repo/semantics/altIdentifier/pmid/31440594 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.heliyon.2019.e02238 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0/ Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) |
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openAccess |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) |
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