QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors
- Autores
- Duchowicz, Pablo Román; Bacelo, Daniel E.; Fioressi, Silvina E.; Palermo, Valeria; Ibezim, Nnenna E.; Romanelli, Gustavo Pablo
- Año de publicación
- 2018
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The inhibitory HIV reverse transcriptase activity of 172 non-nucleoside indoyl aryl sulfones and sulfides is studied with a QSAR analysis, in order to identify the molecular characteristics influencing the interaction with the reverse transcriptase enzyme. This work increases the available QSAR studies of indoyl aryl sulfones and sulfides using the reported experimental EC₅₀ values against HIV-1 wild type (IIIB) in human T-lymphocyte (CEM) cells. Different approaches are proposed, involving 0D, 1D and 2D molecular descriptors from PaDEL freeware, and also based on flexible descriptors from CORAL freeware. Three models are finally presented, which correlate the inhibitory HIV reverse transcriptase activity with good accuracy. It is demonstrated that the established models are predictive in the validation process. The novelty of the present work relies on the development of structure-inhibitory HIV activity relationships, through a computational technique that does not require the knowledge of the molecular conformation during the structural representation. The obtained results would contribute to guide the design of more effective compounds for HIV treatment.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Centro de Investigación y Desarrollo en Ciencias Aplicadas
Centro de Investigación en Sanidad Vegetal - Materia
-
Ciencias Exactas
Química
Indoyl aryl sulfides and sulfones
HIV reverse transcriptase inhibitors
QSAR
PaDEL
CORAL - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by/4.0/
- Repositorio
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/141435
Ver los metadatos del registro completo
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QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitorsDuchowicz, Pablo RománBacelo, Daniel E.Fioressi, Silvina E.Palermo, ValeriaIbezim, Nnenna E.Romanelli, Gustavo PabloCiencias ExactasQuímicaIndoyl aryl sulfides and sulfonesHIV reverse transcriptase inhibitorsQSARPaDELCORALThe inhibitory HIV reverse transcriptase activity of 172 non-nucleoside indoyl aryl sulfones and sulfides is studied with a QSAR analysis, in order to identify the molecular characteristics influencing the interaction with the reverse transcriptase enzyme. This work increases the available QSAR studies of indoyl aryl sulfones and sulfides using the reported experimental EC₅₀ values against HIV-1 wild type (IIIB) in human T-lymphocyte (CEM) cells. Different approaches are proposed, involving 0D, 1D and 2D molecular descriptors from PaDEL freeware, and also based on flexible descriptors from CORAL freeware. Three models are finally presented, which correlate the inhibitory HIV reverse transcriptase activity with good accuracy. It is demonstrated that the established models are predictive in the validation process. The novelty of the present work relies on the development of structure-inhibitory HIV activity relationships, through a computational technique that does not require the knowledge of the molecular conformation during the structural representation. The obtained results would contribute to guide the design of more effective compounds for HIV treatment.Instituto de Investigaciones Fisicoquímicas Teóricas y AplicadasCentro de Investigación y Desarrollo en Ciencias AplicadasCentro de Investigación en Sanidad Vegetal2018-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf420-428http://sedici.unlp.edu.ar/handle/10915/141435enginfo:eu-repo/semantics/altIdentifier/issn/1054-2523info:eu-repo/semantics/altIdentifier/issn/1554-8120info:eu-repo/semantics/altIdentifier/doi/10.1007/s00044-017-2069-5info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:32:26Zoai:sedici.unlp.edu.ar:10915/141435Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:32:27.113SEDICI (UNLP) - Universidad Nacional de La Platafalse |
dc.title.none.fl_str_mv |
QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors |
title |
QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors |
spellingShingle |
QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors Duchowicz, Pablo Román Ciencias Exactas Química Indoyl aryl sulfides and sulfones HIV reverse transcriptase inhibitors QSAR PaDEL CORAL |
title_short |
QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors |
title_full |
QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors |
title_fullStr |
QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors |
title_full_unstemmed |
QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors |
title_sort |
QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors |
dc.creator.none.fl_str_mv |
Duchowicz, Pablo Román Bacelo, Daniel E. Fioressi, Silvina E. Palermo, Valeria Ibezim, Nnenna E. Romanelli, Gustavo Pablo |
author |
Duchowicz, Pablo Román |
author_facet |
Duchowicz, Pablo Román Bacelo, Daniel E. Fioressi, Silvina E. Palermo, Valeria Ibezim, Nnenna E. Romanelli, Gustavo Pablo |
author_role |
author |
author2 |
Bacelo, Daniel E. Fioressi, Silvina E. Palermo, Valeria Ibezim, Nnenna E. Romanelli, Gustavo Pablo |
author2_role |
author author author author author |
dc.subject.none.fl_str_mv |
Ciencias Exactas Química Indoyl aryl sulfides and sulfones HIV reverse transcriptase inhibitors QSAR PaDEL CORAL |
topic |
Ciencias Exactas Química Indoyl aryl sulfides and sulfones HIV reverse transcriptase inhibitors QSAR PaDEL CORAL |
dc.description.none.fl_txt_mv |
The inhibitory HIV reverse transcriptase activity of 172 non-nucleoside indoyl aryl sulfones and sulfides is studied with a QSAR analysis, in order to identify the molecular characteristics influencing the interaction with the reverse transcriptase enzyme. This work increases the available QSAR studies of indoyl aryl sulfones and sulfides using the reported experimental EC₅₀ values against HIV-1 wild type (IIIB) in human T-lymphocyte (CEM) cells. Different approaches are proposed, involving 0D, 1D and 2D molecular descriptors from PaDEL freeware, and also based on flexible descriptors from CORAL freeware. Three models are finally presented, which correlate the inhibitory HIV reverse transcriptase activity with good accuracy. It is demonstrated that the established models are predictive in the validation process. The novelty of the present work relies on the development of structure-inhibitory HIV activity relationships, through a computational technique that does not require the knowledge of the molecular conformation during the structural representation. The obtained results would contribute to guide the design of more effective compounds for HIV treatment. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas Centro de Investigación y Desarrollo en Ciencias Aplicadas Centro de Investigación en Sanidad Vegetal |
description |
The inhibitory HIV reverse transcriptase activity of 172 non-nucleoside indoyl aryl sulfones and sulfides is studied with a QSAR analysis, in order to identify the molecular characteristics influencing the interaction with the reverse transcriptase enzyme. This work increases the available QSAR studies of indoyl aryl sulfones and sulfides using the reported experimental EC₅₀ values against HIV-1 wild type (IIIB) in human T-lymphocyte (CEM) cells. Different approaches are proposed, involving 0D, 1D and 2D molecular descriptors from PaDEL freeware, and also based on flexible descriptors from CORAL freeware. Three models are finally presented, which correlate the inhibitory HIV reverse transcriptase activity with good accuracy. It is demonstrated that the established models are predictive in the validation process. The novelty of the present work relies on the development of structure-inhibitory HIV activity relationships, through a computational technique that does not require the knowledge of the molecular conformation during the structural representation. The obtained results would contribute to guide the design of more effective compounds for HIV treatment. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-02 |
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/10915/141435 |
url |
http://sedici.unlp.edu.ar/handle/10915/141435 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/issn/1054-2523 info:eu-repo/semantics/altIdentifier/issn/1554-8120 info:eu-repo/semantics/altIdentifier/doi/10.1007/s00044-017-2069-5 |
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info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) |
eu_rights_str_mv |
openAccess |
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http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) |
dc.format.none.fl_str_mv |
application/pdf 420-428 |
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Universidad Nacional de La Plata |
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SEDICI (UNLP) - Universidad Nacional de La Plata |
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