QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors

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 stud...

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Autores principales:	Duchowicz, Pablo Román, Bacelo, Daniel E., Fioressi, Silvina E., Palermo, Valeria, Ibezim, Nnenna E., Romanelli, Gustavo Pablo
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2018
Materias:	Ciencias Exactas Química Indoyl aryl sulfides and sulfones HIV reverse transcriptase inhibitors QSAR PaDEL CORAL
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/141435
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-141435
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Ciencias Exactas Química Indoyl aryl sulfides and sulfones HIV reverse transcriptase inhibitors QSAR PaDEL CORAL
spellingShingle	Ciencias Exactas Química Indoyl aryl sulfides and sulfones HIV reverse transcriptase inhibitors QSAR PaDEL CORAL Duchowicz, Pablo Román Bacelo, Daniel E. Fioressi, Silvina E. Palermo, Valeria Ibezim, Nnenna E. Romanelli, Gustavo Pablo QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors
topic_facet	Ciencias Exactas Química Indoyl aryl sulfides and sulfones HIV reverse transcriptase inhibitors QSAR PaDEL CORAL
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.
format	Articulo Articulo
author	Duchowicz, Pablo Román Bacelo, Daniel E. Fioressi, Silvina E. Palermo, Valeria Ibezim, Nnenna E. Romanelli, Gustavo Pablo
author_facet	Duchowicz, Pablo Román Bacelo, Daniel E. Fioressi, Silvina E. Palermo, Valeria Ibezim, Nnenna E. Romanelli, Gustavo Pablo
author_sort	Duchowicz, Pablo Román
title	QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors
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
publishDate	2018
url	http://sedici.unlp.edu.ar/handle/10915/141435
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QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors

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