کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591206 | 1507010 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio multi-dimensional conformational analysis of R-(â)-desmethyldeprenyl: A potent neuroprotective metabolite of R-(â)-deprenyl
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
R-(â)-desmethyldeprenyl, a primary metabolite of R-(â)-deprenyl, has been shown to have more potency in neuroprotection then its parent compound. Since some of R-(â)-deprenyl's efficacy has been attributed to R-(â)-desmethyldeprenyl, the stereochemical surface of N-protonated R-(â)-desmethyldeprenyl was scanned via Multi Dimentional Conformational Analysis (MDCA) using gas phase molecular orbital (MO) calculations at Restricted Hartree Fock RHF/3-21G using Gaussian 98 to identify highly occupied conformations and to divulge its conformational characteristics. Results indicated a dominant gauche effect at Ï1, where the gauche orientation is always preferred over the syn/anti. Torsion Ï2 dictates the presence of proton benzene interactions; when Ï2 is equal to anti both amine protons of N-protonated R-(â)-desmethyldeprenyl are oriented such that they cannot form intramolecular attractive forces (IMAF) with the benzene ring. Furthermore, energetics indicates that H29-C6 IMAF is favoured over H29-C1, H26-C6 and H26-C1 IMAF's. Torsion Ï4 of N-protonated R(â)-desmethylselegiline predicts proton carbon-carbon triple bond interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 725, Issues 1â3, 11 July 2005, Pages 75-83
Journal: Journal of Molecular Structure: THEOCHEM - Volume 725, Issues 1â3, 11 July 2005, Pages 75-83
نویسندگان
Donna M. Gasparro, David R.P. Almeida, Ferenc Fülöp,