کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5142381 1496025 2017 15 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Design of methyldopa structure and calculation of its properties by quantum mechanics
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Design of methyldopa structure and calculation of its properties by quantum mechanics
چکیده انگلیسی
Methyldopa, which released in 1960, is one of the most popular blood pressure lowering drugs. Taking this medicine for high blood pressure, it seems that the effect drug in blood pressure duct ions convection to alpha-methyl is nor epinephrine. Alpha-methyl nor epinephrine from thus reducing central blood pressure is. This work reports an investigation of an antihypertensive drug methyldopa with the combined density functional theory (DFT) and its structure was optimized at B3LYP, BLYP and MP2(3-21G∗,6-31G,6-31G∗) levels and the molecular structure in different solvents (SCRF calculation), NMR parameters were calculated using DFT at B3LYP, BLYP and MP2(3-21G∗,6-31G,6-31G∗) basis set. And finally we calculated natural bond orbital (NBO) parameters for this structure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Arabian Journal of Chemistry - Volume 10, Supplement 2, May 2017, Pages S1923-S1937
نویسندگان
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