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
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/107168

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oai_identifier_str oai:sedici.unlp.edu.ar:10915/107168
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repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling 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)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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