Artículo

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" (2018) Medicinal Chemistry Research. 27(2):420-428
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Abstract:

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.

Registro:

Documento: Artículo
Título:QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors
Autor:Duchowicz, P.R.; Bacelo, D.E.; Fioressi, S.E.; Palermo, V.; Ibezim, N.E.; Romanelli, G.P.
Filiación:Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113y 64, Sucursal 4, C.C. 16, La Plata, 1900, Argentina
Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Buenos Aires, CP 1426, Argentina
Centro de Investigación y Desarrollo en Ciencias Aplicadas “Dr. J.J. Ronco” (CINDECA), Departamento de Química, Facultad de Ciencias Exactas, CONICET, UNLP, Calle 47 No. 257, La Plata, B1900AJK, Argentina
Department of Computer Education, University of Nigeria, Nsukka, Nigeria
Cátedra de Química Orgánica, Centro de Investigación en Sanidad Vegetal (CISaV), Facultad de Ciencias Agrarias y Forestales, Universidad Nacional de La Plata, Calles 60y 119s/n, La Plata, B1904AAN, Argentina
Palabras clave: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
Año:2018
Volumen:27
Número:2
Página de inicio:420
Página de fin:428
DOI: http://dx.doi.org/10.1007/s00044-017-2069-5
Título revista:Medicinal Chemistry Research
Título revista abreviado:Med. Chem. Res.
ISSN:10542523
CODEN:MCREE
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10542523_v27_n2_p420_Duchowicz

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Citas:

---------- APA ----------
Duchowicz, P.R., Bacelo, D.E., Fioressi, S.E., Palermo, V., Ibezim, N.E. & Romanelli, G.P. (2018) . QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors. Medicinal Chemistry Research, 27(2), 420-428.
http://dx.doi.org/10.1007/s00044-017-2069-5
---------- CHICAGO ----------
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" . Medicinal Chemistry Research 27, no. 2 (2018) : 420-428.
http://dx.doi.org/10.1007/s00044-017-2069-5
---------- MLA ----------
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" . Medicinal Chemistry Research, vol. 27, no. 2, 2018, pp. 420-428.
http://dx.doi.org/10.1007/s00044-017-2069-5
---------- VANCOUVER ----------
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. Med. Chem. Res. 2018;27(2):420-428.
http://dx.doi.org/10.1007/s00044-017-2069-5