Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines

Autores
Rybka, Martyna; Mercader, Andrew Gustavo; Castro, Eduardo Alberto
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Chalcones and their derivatives exhibit a wide range of important pharmacological activities; among the most relevant ones is their anticancer activity. For this reason we performed a predictive Quantitative Structure–Activity Relationships (QSAR) analysis of the anticancer activity against HT-29 human colon adenocarcinoma cell lines by chalcones. The best linear model constructed from 136 molecular structures incorporated seven molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors, showed good predictive ability. The model analysis showed that the descriptors with highest importance on the activity are the number of 10-member rings and a BCUT descriptor weighted by the van der Waals volume.
Fil: Rybka, Martyna. Warsaw University of Technology; Polonia
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
Anticancer
Cytotoxicity
Ht-29 Cell Lines
Qsar
Enhanced Replacement Method
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:11336/5127
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell linesRybka, MartynaMercader, Andrew GustavoCastro, Eduardo AlbertoChalconesAnticancerCytotoxicityHt-29 Cell LinesQsarEnhanced Replacement Methodhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Chalcones and their derivatives exhibit a wide range of important pharmacological activities; among the most relevant ones is their anticancer activity. For this reason we performed a predictive Quantitative Structure–Activity Relationships (QSAR) analysis of the anticancer activity against HT-29 human colon adenocarcinoma cell lines by chalcones. The best linear model constructed from 136 molecular structures incorporated seven molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors, showed good predictive ability. The model analysis showed that the descriptors with highest importance on the activity are the number of 10-member rings and a BCUT descriptor weighted by the van der Waals volume.Fil: Rybka, Martyna. Warsaw University of Technology; PoloniaFil: 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; ArgentinaElsevier Science2014-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5127Rybka, Martyna; Mercader, Andrew Gustavo; Castro, Eduardo Alberto; Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines; Elsevier Science; Chemometrics And Intelligent Laboratory Systems; 132; 3-2014; 18-290169-7439enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169743913002359info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemolab.2013.12.005info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:37:57Zoai:ri.conicet.gov.ar:11336/5127instacron: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:34982025-09-29 10:37:58.062CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
title Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
spellingShingle Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
Rybka, Martyna
Chalcones
Anticancer
Cytotoxicity
Ht-29 Cell Lines
Qsar
Enhanced Replacement Method
title_short Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
title_full Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
title_fullStr Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
title_full_unstemmed Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
title_sort Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
dc.creator.none.fl_str_mv Rybka, Martyna
Mercader, Andrew Gustavo
Castro, Eduardo Alberto
author Rybka, Martyna
author_facet Rybka, Martyna
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
Anticancer
Cytotoxicity
Ht-29 Cell Lines
Qsar
Enhanced Replacement Method
topic Chalcones
Anticancer
Cytotoxicity
Ht-29 Cell Lines
Qsar
Enhanced Replacement Method
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 exhibit a wide range of important pharmacological activities; among the most relevant ones is their anticancer activity. For this reason we performed a predictive Quantitative Structure–Activity Relationships (QSAR) analysis of the anticancer activity against HT-29 human colon adenocarcinoma cell lines by chalcones. The best linear model constructed from 136 molecular structures incorporated seven molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors, showed good predictive ability. The model analysis showed that the descriptors with highest importance on the activity are the number of 10-member rings and a BCUT descriptor weighted by the van der Waals volume.
Fil: Rybka, Martyna. Warsaw University of Technology; Polonia
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 exhibit a wide range of important pharmacological activities; among the most relevant ones is their anticancer activity. For this reason we performed a predictive Quantitative Structure–Activity Relationships (QSAR) analysis of the anticancer activity against HT-29 human colon adenocarcinoma cell lines by chalcones. The best linear model constructed from 136 molecular structures incorporated seven molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors, showed good predictive ability. The model analysis showed that the descriptors with highest importance on the activity are the number of 10-member rings and a BCUT descriptor weighted by the van der Waals volume.
publishDate 2014
dc.date.none.fl_str_mv 2014-03
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/11336/5127
Rybka, Martyna; Mercader, Andrew Gustavo; Castro, Eduardo Alberto; Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines; Elsevier Science; Chemometrics And Intelligent Laboratory Systems; 132; 3-2014; 18-29
0169-7439
url http://hdl.handle.net/11336/5127
identifier_str_mv Rybka, Martyna; Mercader, Andrew Gustavo; Castro, Eduardo Alberto; Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines; Elsevier Science; Chemometrics And Intelligent Laboratory Systems; 132; 3-2014; 18-29
0169-7439
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/S0169743913002359
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemolab.2013.12.005
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
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
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score 13.070432

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