کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5434918 1509148 2017 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Carbon nanotube as a carrier in drug delivery system for carnosine dipeptide: A computer simulation study
ترجمه فارسی عنوان
نانولوله کربن به عنوان یک حامل در سیستم تحویل دارو برای دوپپتید کارنوسین: یک مطالعه شبیه سازی کامپیوتری
کلمات کلیدی
کارنوزین، نانولوله کربنی، انرژی آزاد حلال تئوری کاربردی تراکم، شبیه سازی مونت کارلو،
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد بیومتریال
چکیده انگلیسی


- Carnosine dipeptide (an anti-ageing compound and neuron protection in relation to Alzheimer's dementia) can be stabilized against degradation by binding to Carbon nanotube as a transporter.
- Functionalization with carnosine increases the solubility of carbon nanotube considerably and so such systems hold great potential in the field of nanomedicine.
- Complexation free energies confirm the interaction of carnosine dipeptide with carbon nanotube in aqueous solution.
- Carnosine zwitter ion via NH3+ have the most interaction energy with carbon nanotube.

Biological application of carbon nanotube in drug delivery is our main concern in this investigation. For this purpose interaction of carnosine and carbon nanotube was studied in both gas phase and separately in aqueous media. Three possible interactions of carnosine dipeptide with (5,5) carbon nanotube in physiological media were considered. At first step each species were modeled using quantum mechanical calculations, in the next step, their properties in aqueous solution were studied by applying Monte Carlo simulations. The results of density functional calculations in gas phase showed that interaction of zwitterion of carnosine with carbon nanotube via NH3+ had relatively higher interaction energy than the other complexes. Computation of solvation free energies in water showed functionalization with carnosine enhanced the solubility of carbon nanotube significantly that improve the medicinal applications of these materials. Calculation of complexation free energies indicated that zwitterion of carnosine with carbon nanotube via NH3+ produced the most stable complex in aqueous solution. This tendency could be observed in gas and liquid phase similarly.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science and Engineering: C - Volume 73, 1 April 2017, Pages 173-181
نویسندگان
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