QSAR predictions on antichagas fenarimols

Autores
Duchowicz, Pablo Román; Fioressi, Silvina Ethel; Bacelo, Daniel Enrique
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A useful QSAR model was developed to predict the antichagas activity for 760 fenarimol analogues obtained from the ChEMBL database, which are considered as very active and selective inhibitors of Trypanosoma cruzi. Various molecular descriptor programs provided a large number of 67,116 non-conformational molecular descriptors that were analyzed through multivariable linear regressions and the Replacement Method technique. Through THESE descriptors, the quantification of the structure–activity relationship achieves an acceptable statistical quality for compounds having experimental activity. The present work provides a prospective guide for predicting the inhibitory activity against T. cruzi of structurally-related fenarimol compounds.
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
CHAGAS DISEASE
FENARIMOL COMPOUNDS
MOLECULAR DESCRIPTORS
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS
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:11336/200248
Acceder
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network_name_str CONICET Digital (CONICET)
spelling QSAR predictions on antichagas fenarimolsDuchowicz, Pablo RománFioressi, Silvina EthelBacelo, Daniel EnriqueCHAGAS DISEASEFENARIMOL COMPOUNDSMOLECULAR DESCRIPTORSQUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A useful QSAR model was developed to predict the antichagas activity for 760 fenarimol analogues obtained from the ChEMBL database, which are considered as very active and selective inhibitors of Trypanosoma cruzi. Various molecular descriptor programs provided a large number of 67,116 non-conformational molecular descriptors that were analyzed through multivariable linear regressions and the Replacement Method technique. Through THESE descriptors, the quantification of the structure–activity relationship achieves an acceptable statistical quality for compounds having experimental activity. The present work provides a prospective guide for predicting the inhibitory activity against T. cruzi of structurally-related fenarimol compounds.Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaElsevier2022-01info: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/11336/200248Duchowicz, Pablo Román; Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; QSAR predictions on antichagas fenarimols; Elsevier; Results in Chemistry; 4; 1-2022; 100256-1002612211-7156CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S2211715621001612info:eu-repo/semantics/altIdentifier/doi/10.1016/j.rechem.2021.100256info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:12:23Zoai:ri.conicet.gov.ar:11336/200248instacron: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:34982025-10-22 11:12:24.158CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv QSAR predictions on antichagas fenarimols
title QSAR predictions on antichagas fenarimols
spellingShingle QSAR predictions on antichagas fenarimols
Duchowicz, Pablo Román
CHAGAS DISEASE
FENARIMOL COMPOUNDS
MOLECULAR DESCRIPTORS
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS
title_short QSAR predictions on antichagas fenarimols
title_full QSAR predictions on antichagas fenarimols
title_fullStr QSAR predictions on antichagas fenarimols
title_full_unstemmed QSAR predictions on antichagas fenarimols
title_sort QSAR predictions on antichagas fenarimols
dc.creator.none.fl_str_mv Duchowicz, Pablo Román
Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
author Duchowicz, Pablo Román
author_facet Duchowicz, Pablo Román
Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
author_role author
author2 Fioressi, Silvina Ethel
Bacelo, Daniel Enrique
author2_role author
author
dc.subject.none.fl_str_mv CHAGAS DISEASE
FENARIMOL COMPOUNDS
MOLECULAR DESCRIPTORS
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS
topic CHAGAS DISEASE
FENARIMOL COMPOUNDS
MOLECULAR DESCRIPTORS
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A useful QSAR model was developed to predict the antichagas activity for 760 fenarimol analogues obtained from the ChEMBL database, which are considered as very active and selective inhibitors of Trypanosoma cruzi. Various molecular descriptor programs provided a large number of 67,116 non-conformational molecular descriptors that were analyzed through multivariable linear regressions and the Replacement Method technique. Through THESE descriptors, the quantification of the structure–activity relationship achieves an acceptable statistical quality for compounds having experimental activity. The present work provides a prospective guide for predicting the inhibitory activity against T. cruzi of structurally-related fenarimol compounds.
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description A useful QSAR model was developed to predict the antichagas activity for 760 fenarimol analogues obtained from the ChEMBL database, which are considered as very active and selective inhibitors of Trypanosoma cruzi. Various molecular descriptor programs provided a large number of 67,116 non-conformational molecular descriptors that were analyzed through multivariable linear regressions and the Replacement Method technique. Through THESE descriptors, the quantification of the structure–activity relationship achieves an acceptable statistical quality for compounds having experimental activity. The present work provides a prospective guide for predicting the inhibitory activity against T. cruzi of structurally-related fenarimol compounds.
publishDate 2022
dc.date.none.fl_str_mv 2022-01
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/11336/200248
Duchowicz, Pablo Román; Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; QSAR predictions on antichagas fenarimols; Elsevier; Results in Chemistry; 4; 1-2022; 100256-100261
2211-7156
CONICET Digital
CONICET
url http://hdl.handle.net/11336/200248
identifier_str_mv Duchowicz, Pablo Román; Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; QSAR predictions on antichagas fenarimols; Elsevier; Results in Chemistry; 4; 1-2022; 100256-100261
2211-7156
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S2211715621001612
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.rechem.2021.100256
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
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 12.982451

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