کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
2554983 1125011 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular modeling of SWR-0342SA, a β3-selective agonist, with β1- and β3-adrenoceptor
موضوعات مرتبط
علوم پزشکی و سلامت پزشکی و دندانپزشکی کاردیولوژی و پزشکی قلب و عروق
پیش نمایش صفحه اول مقاله
Molecular modeling of SWR-0342SA, a β3-selective agonist, with β1- and β3-adrenoceptor
چکیده انگلیسی

The molecular dynamics (MD) simulations study in the formation of the complex between compound SWR-0342SA and β-ARs suggested that upon binding SWR-0342SA stimulates receptor activation through residues network (Asp104, Leu335 in β1-AR; Asp117, Ser209, Leu303, Ser191 in β3-AR) in an active conformation state. The models suggest that the structural origin of the selectivity of SWR-0342SA to β3-AR vs. β1-AR comes from the following results: (a) the tight interaction between the agonist and the TMs 3, 5, 6 and 2 nd EC loop. Asp117 interacts with the cationic amino group of the agonist molecule. (b) Additional contacts are done with Ser209, Leu303 and Ser191. These results are in good agreement with the binding affinities (pKi values) of SWR-0342SA to β-AR family expressed in recombinant mammalian cells.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Life Sciences - Volume 78, Issue 17, 20 March 2006, Pages 2019–2023
نویسندگان
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