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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/200248
Ver los metadatos del registro completo
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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/ |
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application/pdf application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
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reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
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dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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12.982451 |