کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419070 | 1506966 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
ONIOM study of the 4â²-hydroxyl hydrogen bond acceptor/donor group nature in thyromimetics
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
β1-Selective thyroid receptor agonists constitute a therapeutic possibility as antiobesity and lipid-lowering agents. Thyroid receptor models were constructed from crystallographic structures and the acceptor/donor nature of 4â²-hydroxyl group was investigated by the ONIOM method. All binding energies determined indicated the preference for the protonated form of amino acid residue His 381. Theoretical results confirmed experimental findings that the 4â²-position requires a hydrogen bond acceptor/donor group. It also indicates that it should be an acceptor of hydrogen bond as amino acid residue His 381 is preferentially protonated. Also seem to indicate 4â²-amino substituted thyromimetics as promising candidates for TR agonists, picturing them as possible alternatives to 4â²-phenolic classical thyromimetics. 4â²-amino substituted thyromimetics have displayed the closest interaction with protonated residue His 381 and the most stable ligand-LBD model system complex. This provides insight upon the design of novel TR agonists.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 813, Issues 1â3, 1 July 2007, Pages 57-62
Journal: Journal of Molecular Structure: THEOCHEM - Volume 813, Issues 1â3, 1 July 2007, Pages 57-62
نویسندگان
Carlos F. de S. Castro, Carlos C. Fortes, Francisco de A.R. Neves, Luiz A. Simeoni,