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dc.contributor.author
Duchowicz, Pablo Román  
dc.contributor.author
Fioressi, Silvina Ethel  
dc.contributor.author
Bacelo, Daniel Enrique  
dc.date.available
2023-06-12T13:25:11Z  
dc.date.issued
2022-01  
dc.identifier.citation
Duchowicz, Pablo Román; Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; QSAR predictions on antichagas fenarimols; Elsevier; Results in Chemistry; 4; 1-2022; 100256-100261  
dc.identifier.issn
2211-7156  
dc.identifier.uri
http://hdl.handle.net/11336/200248  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/  
dc.subject
CHAGAS DISEASE  
dc.subject
FENARIMOL COMPOUNDS  
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MOLECULAR DESCRIPTORS  
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QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
QSAR predictions on antichagas fenarimols  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2023-06-12T12:09:08Z  
dc.journal.volume
4  
dc.journal.pagination
100256-100261  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
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  
dc.description.fil
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  
dc.description.fil
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  
dc.journal.title
Results in Chemistry  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S2211715621001612  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.rechem.2021.100256