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, P.R., Bacelo, D.E., Fioressi, S.E., Palermo, V., Ibezim, N.E., Romanelli, G.P.
Formato:	JOUR
Materias:	CORAL HIV reverse transcriptase inhibitors Indoyl aryl sulfides and sulfones PaDEL QSAR indoyl aryl sulfide indoyl aryl sulfone RNA directed DNA polymerase inhibitor sulfone derivative unclassified drug Article cell differentiation conformation controlled study EC50 enzyme activity human Human immunodeficiency virus 1 hydrogen bond in vitro study physical chemistry quantitative structure activity relation T lymphocyte validation process
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_10542523_v27_n2_p420_Duchowicz
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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spelling	todo:paper_10542523_v27_n2_p420_Duchowicz2023-10-03T16:00:43Z QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors Duchowicz, P.R. Bacelo, D.E. Fioressi, S.E. Palermo, V. Ibezim, N.E. Romanelli, G.P. CORAL HIV reverse transcriptase inhibitors Indoyl aryl sulfides and sulfones PaDEL QSAR indoyl aryl sulfide indoyl aryl sulfone RNA directed DNA polymerase inhibitor sulfone derivative unclassified drug Article cell differentiation conformation controlled study EC50 enzyme activity human Human immunodeficiency virus 1 hydrogen bond in vitro study physical chemistry quantitative structure activity relation T lymphocyte validation process 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. © 2017, Springer Science+Business Media, LLC. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10542523_v27_n2_p420_Duchowicz
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	CORAL HIV reverse transcriptase inhibitors Indoyl aryl sulfides and sulfones PaDEL QSAR indoyl aryl sulfide indoyl aryl sulfone RNA directed DNA polymerase inhibitor sulfone derivative unclassified drug Article cell differentiation conformation controlled study EC50 enzyme activity human Human immunodeficiency virus 1 hydrogen bond in vitro study physical chemistry quantitative structure activity relation T lymphocyte validation process
spellingShingle	CORAL HIV reverse transcriptase inhibitors Indoyl aryl sulfides and sulfones PaDEL QSAR indoyl aryl sulfide indoyl aryl sulfone RNA directed DNA polymerase inhibitor sulfone derivative unclassified drug Article cell differentiation conformation controlled study EC50 enzyme activity human Human immunodeficiency virus 1 hydrogen bond in vitro study physical chemistry quantitative structure activity relation T lymphocyte validation process Duchowicz, P.R. Bacelo, D.E. Fioressi, S.E. Palermo, V. Ibezim, N.E. Romanelli, G.P. QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors
topic_facet	CORAL HIV reverse transcriptase inhibitors Indoyl aryl sulfides and sulfones PaDEL QSAR indoyl aryl sulfide indoyl aryl sulfone RNA directed DNA polymerase inhibitor sulfone derivative unclassified drug Article cell differentiation conformation controlled study EC50 enzyme activity human Human immunodeficiency virus 1 hydrogen bond in vitro study physical chemistry quantitative structure activity relation T lymphocyte validation process
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. © 2017, Springer Science+Business Media, LLC.
format	JOUR
author	Duchowicz, P.R. Bacelo, D.E. Fioressi, S.E. Palermo, V. Ibezim, N.E. Romanelli, G.P.
author_facet	Duchowicz, P.R. Bacelo, D.E. Fioressi, S.E. Palermo, V. Ibezim, N.E. Romanelli, G.P.
author_sort	Duchowicz, P.R.
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
url	http://hdl.handle.net/20.500.12110/paper_10542523_v27_n2_p420_Duchowicz
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_version_	1807319038871732224

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

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