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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2018
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10542523_v27_n2_p420_Duchowicz http://hdl.handle.net/20.500.12110/paper_10542523_v27_n2_p420_Duchowicz |
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paper:paper_10542523_v27_n2_p420_Duchowicz2023-06-08T16:03:08Z QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors 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. 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10542523_v27_n2_p420_Duchowicz 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 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. |
| 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 |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10542523_v27_n2_p420_Duchowicz http://hdl.handle.net/20.500.12110/paper_10542523_v27_n2_p420_Duchowicz |
| _version_ |
1768546408015593472 |