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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/5127
Ver los metadatos del registro completo
id |
CONICETDig_3f819bc2c5d38c0a65a3d90ac5d2f35f |
---|---|
oai_identifier_str |
oai:ri.conicet.gov.ar:11336/5127 |
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 Técnicas2025-09-03T10:08:43Zoai: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:34982025-09-03 10:08:44.036CONICET 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 |
_version_ |
1842270056213381120 |
score |
13.13397 |