کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395331 | 1505661 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional calculations on adsorption of 2-methylheptylisonicotinate antitubercular drug onto functionalized carbon nanotube
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Density functional calculations on adsorption of 2-methylheptylisonicotinate antitubercular drug onto functionalized carbon nanotube Density functional calculations on adsorption of 2-methylheptylisonicotinate antitubercular drug onto functionalized carbon nanotube](/preview/png/5395331.png)
چکیده انگلیسی
The interaction of 2-methylheptylisonicotinate (MHI) drug with (5,5) armchair single-wall carbon nanotube (SWNT) of finite length is studied using density functional theory. Carbon nanotubes can act as a suitable drug delivery vehicle for internalization of MHI within biological systems. DFT-PW91/DNP calculations reveal that the binding energies are negative for MHI-SWNT system and decreases with increase in functionalization, suggesting thermodynamic favorability for covalent attachment of functional moieties onto nanotube sidewall. Global reactivity descriptors determined from energies of frontier orbital help to understand the properties and reactivity of the drug-SWNT complex. Solvation studies indicate the enhanced solubility of MHI drug in presence of carbon nanotube support. These results are extremely relevant in order to identify the potential applications of functionalized carbon nanotubes as drug delivery systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 257-261
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 257-261
نویسندگان
Nabanita Saikia, Ramesh C. Deka,