کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591104 | 1507007 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study on the structural and functional features of BSH Agent used in boron neutron capture therapy
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The theoretical studies on B12H11SH2â (BSH), B24H22S24â (BSSB) and B12H11S2â (BS) were carried out using the density functional theory (DFT) method. The calculations supported the experimental observations that BSH may be oxidized to form dimer BSSB; the dimeric structure readily undergoes homolytic cleavage, under acidic conditions, generating a free radical BS. Atomic population analyses indicated that the redox reactions proceed through intramolecular electronic transfer. Analyses of the frontier orbitals revealed that sulfur atom is an active site of the complexes, and BS is the reactive species among BSH, BSSB, and BS. The investigation of mechanism of the reaction BS+S2(CH3)2 verified that the active BS can attack the disulfide bond of the specific protein. It seem that BS is responsible for enhancement of the content of 10B atom in the tumor for boron neutron capture therapy (BNCT).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 728, Issues 1â3, 2 September 2005, Pages 173-178
Journal: Journal of Molecular Structure: THEOCHEM - Volume 728, Issues 1â3, 2 September 2005, Pages 173-178
نویسندگان
Baoguo Chen, Mingyu Zhang, Yuanyuan Zhao, Jian Zhang, Chia-Chung Sun,