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Abstract:

The structure and dynamics of thyroxine (T4), distal and proximal conformers of 3',3,5-triiodo-L-thyronine (T3d and T3p), and 3,5-diiodo-L- thyronine (T2) upon interaction with DMPC membranes were analyzed by means of molecular dynamics simulations. The locations, the more stable orientations, and the structural changes adopted by the hormones in the lipid medium evidence that the progressive iodine substitution on the β ring lowers both the possibility of penetration and the transversal mobility in the membrane. However, the results obtained for T3d show that the number of iodine atoms in the molecule is not the only relevant factor in the hormone behavior but also the orientation of the single iodine substitution. The electrostatic interactions between the zwitterion group of the hormones with specific groups in the hydrophilic region of the membrane as well as the organization of the alkyl chains around the aromatic β ring of the hormone were evaluated in terms of several radial distribution functions. © 2009 American Chemical Society.

Registro:

Documento: Artículo
Título:Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study
Autor:Petruk, A.A.; Marti, M.A.; Rosa María, S.A.
Filiación:Instituto Superior de Investigaciones Biológicas (CONICET-UNT), Chacabuco 461, San Miguel de Tucumán, Tucumán, T4000CAN, Argentina
Departamento de Química Biológica, Analítica y Química Física (INQUIMAE-CONICET), Ciudad Universitaria, Pabellón 2, Buenos Aires, C1428EHA, Argentina
Instituto de Química Física, Facultad de Bioquímica, Universidad Nacional de Fucumán, San Lorenzo 456, San Miguel de Fucumán, Fucumán, F4000CAN, Argentina
Palabras clave:Endocrinology; Hormones; Industrial chemicals; Iodine; Molecular dynamics; Alkyl chain; Bi-layer; Electrostatic interactions; Hydrophilic regions; Iodine atoms; Molecular dynamics simulations; Radial distribution functions; Structural change; Structure and dynamics; Thyroid hormones; Thyronine; Distribution functions; 3,5-diiodothyronine; diiodothyronine; dimyristoylphosphatidylcholine; liothyronine; lipid; thyroxine; water; article; chemical structure; chemistry; computer simulation; lipid bilayer; static electricity; Computer Simulation; Diiodothyronines; Dimyristoylphosphatidylcholine; Lipid Bilayers; Lipids; Models, Molecular; Molecular Structure; Static Electricity; Thyroxine; Triiodothyronine; Water
Año:2009
Volumen:113
Número:40
Página de inicio:13357
Página de fin:13364
DOI: http://dx.doi.org/10.1021/jp9055522
Título revista:Journal of Physical Chemistry B
Título revista abreviado:J Phys Chem B
ISSN:15206106
CODEN:JPCBF
CAS:diiodothyronine, 1041-01-6; dimyristoylphosphatidylcholine, 13699-48-4, 18194-24-6; liothyronine, 6138-47-2, 6893-02-3; lipid, 66455-18-3; thyroxine, 7488-70-2; water, 7732-18-5
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v113_n40_p13357_Petruk

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Citas:

---------- APA ----------
Petruk, A.A., Marti, M.A. & Rosa María, S.A. (2009) . Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study. Journal of Physical Chemistry B, 113(40), 13357-13364.
http://dx.doi.org/10.1021/jp9055522
---------- CHICAGO ----------
Petruk, A.A., Marti, M.A., Rosa María, S.A. "Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study" . Journal of Physical Chemistry B 113, no. 40 (2009) : 13357-13364.
http://dx.doi.org/10.1021/jp9055522
---------- MLA ----------
Petruk, A.A., Marti, M.A., Rosa María, S.A. "Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study" . Journal of Physical Chemistry B, vol. 113, no. 40, 2009, pp. 13357-13364.
http://dx.doi.org/10.1021/jp9055522
---------- VANCOUVER ----------
Petruk, A.A., Marti, M.A., Rosa María, S.A. Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study. J Phys Chem B. 2009;113(40):13357-13364.
http://dx.doi.org/10.1021/jp9055522