QSAR predictions on antichagas fenarimols

Autores
Duchowicz, Pablo Román; Fioressi, Silvina E.; Bacelo, Daniel E.
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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
Chagas disease
Quantitative structure-activity relationships
Fenarimol compounds
Molecular descriptors
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-nd/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/154608
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/154608
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling QSAR predictions on antichagas fenarimolsDuchowicz, Pablo RománFioressi, Silvina E.Bacelo, Daniel E.Ciencias ExactasQuímicaChagas diseaseQuantitative structure-activity relationshipsFenarimol compoundsMolecular descriptorsA 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.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2022-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/154608enginfo:eu-repo/semantics/altIdentifier/issn/2211-7156info:eu-repo/semantics/altIdentifier/doi/10.1016/j.rechem.2021.100256info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-03T11:12:02Zoai:sedici.unlp.edu.ar:10915/154608Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 11:12:03.102SEDICI (UNLP) - Universidad Nacional de La Platafalse
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
Ciencias Exactas
Química
Chagas disease
Quantitative structure-activity relationships
Fenarimol compounds
Molecular descriptors
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 E.
Bacelo, Daniel E.
author Duchowicz, Pablo Román
author_facet Duchowicz, Pablo Román
Fioressi, Silvina E.
Bacelo, Daniel E.
author_role author
author2 Fioressi, Silvina E.
Bacelo, Daniel E.
author2_role author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Chagas disease
Quantitative structure-activity relationships
Fenarimol compounds
Molecular descriptors
topic Ciencias Exactas
Química
Chagas disease
Quantitative structure-activity relationships
Fenarimol compounds
Molecular descriptors
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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
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
Articulo
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://sedici.unlp.edu.ar/handle/10915/154608
url http://sedici.unlp.edu.ar/handle/10915/154608
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/2211-7156
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.rechem.2021.100256
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.13397

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