QSAR predictions on antichagas fenarimols

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-conformat...

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Detalles Bibliográficos
Autores principales: Duchowicz, Pablo Román, Fioressi, Silvina E., Bacelo, Daniel E.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2022
Materias:
Ciencias Exactas
Química
Chagas disease
Quantitative structure-activity relationships
Fenarimol compounds
Molecular descriptors
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/154608
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-154608
record_format dspace
spelling I19-R120-10915-1546082023-06-23T20:07:17Z http://sedici.unlp.edu.ar/handle/10915/154608 issn:2211-7156 QSAR predictions on antichagas fenarimols Duchowicz, Pablo Román Fioressi, Silvina E. Bacelo, Daniel E. 2022-01 2023-06-23T14:43:55Z en Ciencias Exactas Química Chagas disease Quantitative structure-activity relationships Fenarimol compounds Molecular descriptors 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 Articulo Articulo http://creativecommons.org/licenses/by-nc-nd/4.0/ Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) application/pdf
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
Chagas disease
Quantitative structure-activity relationships
Fenarimol compounds
Molecular descriptors
spellingShingle Ciencias Exactas
Química
Chagas disease
Quantitative structure-activity relationships
Fenarimol compounds
Molecular descriptors
Duchowicz, Pablo Román
Fioressi, Silvina E.
Bacelo, Daniel E.
QSAR predictions on antichagas fenarimols
topic_facet Ciencias Exactas
Química
Chagas disease
Quantitative structure-activity relationships
Fenarimol compounds
Molecular descriptors
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.
format Articulo
Articulo
author Duchowicz, Pablo Román
Fioressi, Silvina E.
Bacelo, Daniel E.
author_facet Duchowicz, Pablo Román
Fioressi, Silvina E.
Bacelo, Daniel E.
author_sort Duchowicz, Pablo Román
title QSAR predictions on antichagas fenarimols
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
publishDate 2022
url http://sedici.unlp.edu.ar/handle/10915/154608
work_keys_str_mv AT duchowiczpabloroman qsarpredictionsonantichagasfenarimols
AT fioressisilvinae qsarpredictionsonantichagasfenarimols
AT bacelodaniele qsarpredictionsonantichagasfenarimols
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