On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies

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 o...

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Autores principales:	Quispe Castillo, Patricia Araceli, Lavecchia, Martín José, León, Ignacio Esteban
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2019
Materias:	Química Molecular biology Computational biology Bioinformatics Survivin Inhibitors Docking studies Molecular dynamics
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/107168
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

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spelling	I19-R120-10915-1071682024-11-13T18:15:15Z http://sedici.unlp.edu.ar/handle/10915/107168 On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies Quispe Castillo, Patricia Araceli Lavecchia, Martín José León, Ignacio Esteban 2019 2020-10-16T18:29:57Z en Química Molecular biology Computational biology Bioinformatics Survivin Inhibitors Docking studies Molecular dynamics 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 Articulo Articulo http://creativecommons.org/licenses/by-nc-nd/4.0/ Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) application/pdf
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Química Molecular biology Computational biology Bioinformatics Survivin Inhibitors Docking studies Molecular dynamics
spellingShingle	Química Molecular biology Computational biology Bioinformatics Survivin Inhibitors Docking studies Molecular dynamics Quispe Castillo, Patricia Araceli Lavecchia, Martín José León, Ignacio Esteban On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies
topic_facet	Química Molecular biology Computational biology Bioinformatics Survivin Inhibitors Docking studies Molecular dynamics
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.
format	Articulo Articulo
author	Quispe Castillo, Patricia Araceli Lavecchia, Martín José León, Ignacio Esteban
author_facet	Quispe Castillo, Patricia Araceli Lavecchia, Martín José León, Ignacio Esteban
author_sort	Quispe Castillo, Patricia Araceli
title	On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies
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
publishDate	2019
url	http://sedici.unlp.edu.ar/handle/10915/107168
work_keys_str_mv	AT quispecastillopatriciaaraceli onthediscoveryofapotentialsurvivininhibitorcombiningcomputationaltoolsandcytotoxicitystudies AT lavecchiamartinjose onthediscoveryofapotentialsurvivininhibitorcombiningcomputationaltoolsandcytotoxicitystudies AT leonignacioesteban onthediscoveryofapotentialsurvivininhibitorcombiningcomputationaltoolsandcytotoxicitystudies
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On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies

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