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دسته بندی:
شیمی - chemistry
سال انتشار:
2016
ترجمه فارسی عنوان مقاله:
توانایی نیکوتین در قرار دادن پیوگلیتازون در داخل نانولوله کربنی : بررسی با کمک دینامیک مولکولی وتئوری تابع چگالی
عنوان انگلیسی مقاله:
The Influence of Nicotine on Pioglitazone Encapsulation Into Carbon Nanotube: The Investigation of Molecular Dynamic And Density Functional Theory
منبع:
Taylor and Francis, Journal of Biomolecular Structure and Dynamics. 2017 Feb;35(3):520-534
نویسنده:
Maryam Zaboli and Heidar Raissi
چکیده انگلیسی:
In this work molecular dynamics simulations of the insertion of Pioglitazone into the
nanotube with chirality (10,10) at 400 K and 1bar in the presence and absence of Nicotine
molecules and in different drug concentrations have been studied. The main aim is
consideration of the effect of Nicotine in the drug encapsulation process. The results indicate
that encapsulation of Pioglitazone could be attributed to the water flow via van der Waals and
hydrophilic interactions. Because of the existence of the partial - interactions between
aromatic rings of Pioglitazone and the conjugated aromatic rings of nanotube, Pioglitazone
molecule can enter inside the nanotube. Some physical properties such as hydrogen bonding,number of contacts, also, the diffusion coefficient of the Pioglitazone and water molecules
and variation of the center of mass (COM) have been calculated during the simulation.
Furthermore, computing the electronic structure has also been done on model systems for
quantitatively determination of the adsorption energy (Eads). The B3LYP/6-31G* level
calculations on four different configurations of Pioglitazone/CNT and Nicotine/CNT show
that the interaction of drug with the inside of the nanotube is stronger than the other forms.
KEYWORDS: carbon nanotube | density functional theory | molecular dynamics simulation | nicotine | pioglitazone
چکیده فارسی:
حجم فایل: 2123 کیلوبایت
قیمت: 34320 تومان
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