Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study
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,...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_15206106_v113_n40_p13357_Petruk |
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todo:paper_15206106_v113_n40_p13357_Petruk2023-10-03T16:20:18Z Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study Petruk, A.A. Marti, M.A. Rosa María, S.A. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_15206106_v113_n40_p13357_Petruk |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
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R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Petruk, A.A. Marti, M.A. Rosa María, S.A. Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
Petruk, A.A. Marti, M.A. Rosa María, S.A. |
| author_facet |
Petruk, A.A. Marti, M.A. Rosa María, S.A. |
| author_sort |
Petruk, A.A. |
| title |
Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study |
| title_short |
Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study |
| title_full |
Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study |
| title_fullStr |
Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study |
| title_full_unstemmed |
Thyroid hormone interactions with dmpc bilayers. A molecular dynamics study |
| title_sort |
thyroid hormone interactions with dmpc bilayers. a molecular dynamics study |
| url |
http://hdl.handle.net/20.500.12110/paper_15206106_v113_n40_p13357_Petruk |
| work_keys_str_mv |
AT petrukaa thyroidhormoneinteractionswithdmpcbilayersamoleculardynamicsstudy AT martima thyroidhormoneinteractionswithdmpcbilayersamoleculardynamicsstudy AT rosamariasa thyroidhormoneinteractionswithdmpcbilayersamoleculardynamicsstudy |
| _version_ |
1807317997200605184 |