Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study

Autores
Dusan, Dimic; Mercader, Andrew Gustavo; Castro, Eduardo Alberto
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Chalcones and their derivatives possess a wide range of significant pharmacological activities; among the most important ones is their anticancer activity. For this reason we performed a Quantitative Structure-Activity Relationships (QSAR) study of their anticancer activity against MCF-7 human breast cancer cell lines. In this work, several descriptor options were tested on the dataset containing 93 molecular structures, using ERM (Enhanced Replacement Method). The best models were found using merely two dimensional descriptors. The two dimensional descriptor pool was further expanded using several nonlinear transformations, which resulted in an optimal five molecular descriptor model that showed very good predictive ability. Thus, ERM was capable of finding a simple to interpret and understand model that nonetheless addresses nonlinearities between the descriptors and the activity. Furthermore, the acquired model is very straightforward to use since it does not require the optimization of chemical structures for the calculation of three dimensional descriptors.
Fil: Dusan, Dimic. University of Belgrade; Serbia
Fil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Materia
Chalcones
Cytotoxicity
Mfc-7
Qsar
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5072
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR studyDusan, DimicMercader, Andrew GustavoCastro, Eduardo AlbertoChalconesCytotoxicityMfc-7Qsarhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Chalcones and their derivatives possess a wide range of significant pharmacological activities; among the most important ones is their anticancer activity. For this reason we performed a Quantitative Structure-Activity Relationships (QSAR) study of their anticancer activity against MCF-7 human breast cancer cell lines. In this work, several descriptor options were tested on the dataset containing 93 molecular structures, using ERM (Enhanced Replacement Method). The best models were found using merely two dimensional descriptors. The two dimensional descriptor pool was further expanded using several nonlinear transformations, which resulted in an optimal five molecular descriptor model that showed very good predictive ability. Thus, ERM was capable of finding a simple to interpret and understand model that nonetheless addresses nonlinearities between the descriptors and the activity. Furthermore, the acquired model is very straightforward to use since it does not require the optimization of chemical structures for the calculation of three dimensional descriptors.Fil: Dusan, Dimic. University of Belgrade; SerbiaFil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; ArgentinaFil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; ArgentinaElsevier2015-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5072Dusan, Dimic; Mercader, Andrew Gustavo; Castro, Eduardo Alberto; Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study; Elsevier; Chemometrics and Intelligent Laboratory Systems; 146; 8-2015; 378-3840169-7439enginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169743915001598info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemolab.2015.06.011info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:58:59Zoai:ri.conicet.gov.ar:11336/5072instacron: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 09:58:59.813CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study
title Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study
spellingShingle Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study
Dusan, Dimic
Chalcones
Cytotoxicity
Mfc-7
Qsar
title_short Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study
title_full Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study
title_fullStr Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study
title_full_unstemmed Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study
title_sort Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study
dc.creator.none.fl_str_mv Dusan, Dimic
Mercader, Andrew Gustavo
Castro, Eduardo Alberto
author Dusan, Dimic
author_facet Dusan, Dimic
Mercader, Andrew Gustavo
Castro, Eduardo Alberto
author_role author
author2 Mercader, Andrew Gustavo
Castro, Eduardo Alberto
author2_role author
author
dc.subject.none.fl_str_mv Chalcones
Cytotoxicity
Mfc-7
Qsar
topic Chalcones
Cytotoxicity
Mfc-7
Qsar
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Chalcones and their derivatives possess a wide range of significant pharmacological activities; among the most important ones is their anticancer activity. For this reason we performed a Quantitative Structure-Activity Relationships (QSAR) study of their anticancer activity against MCF-7 human breast cancer cell lines. In this work, several descriptor options were tested on the dataset containing 93 molecular structures, using ERM (Enhanced Replacement Method). The best models were found using merely two dimensional descriptors. The two dimensional descriptor pool was further expanded using several nonlinear transformations, which resulted in an optimal five molecular descriptor model that showed very good predictive ability. Thus, ERM was capable of finding a simple to interpret and understand model that nonetheless addresses nonlinearities between the descriptors and the activity. Furthermore, the acquired model is very straightforward to use since it does not require the optimization of chemical structures for the calculation of three dimensional descriptors.
Fil: Dusan, Dimic. University of Belgrade; Serbia
Fil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de la Plata; Argentina
description Chalcones and their derivatives possess a wide range of significant pharmacological activities; among the most important ones is their anticancer activity. For this reason we performed a Quantitative Structure-Activity Relationships (QSAR) study of their anticancer activity against MCF-7 human breast cancer cell lines. In this work, several descriptor options were tested on the dataset containing 93 molecular structures, using ERM (Enhanced Replacement Method). The best models were found using merely two dimensional descriptors. The two dimensional descriptor pool was further expanded using several nonlinear transformations, which resulted in an optimal five molecular descriptor model that showed very good predictive ability. Thus, ERM was capable of finding a simple to interpret and understand model that nonetheless addresses nonlinearities between the descriptors and the activity. Furthermore, the acquired model is very straightforward to use since it does not require the optimization of chemical structures for the calculation of three dimensional descriptors.
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/11336/5072
Dusan, Dimic; Mercader, Andrew Gustavo; Castro, Eduardo Alberto; Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study; Elsevier; Chemometrics and Intelligent Laboratory Systems; 146; 8-2015; 378-384
0169-7439
url http://hdl.handle.net/11336/5072
identifier_str_mv Dusan, Dimic; Mercader, Andrew Gustavo; Castro, Eduardo Alberto; Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study; Elsevier; Chemometrics and Intelligent Laboratory Systems; 146; 8-2015; 378-384
0169-7439
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169743915001598
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemolab.2015.06.011
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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
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score 13.13397

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