Theoretical Study of Drug Delivery Ability of Carbon INanotube
الموضوعات : Journal of Physical & Theoretical ChemistryN. Dalill Mansour 1 , K. Zare 2 , A Elsagh 3
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الکلمات المفتاحية: Simulation, Nanotube, Anticancer drugs, Levothyroxme, drug delivery,
ملخص المقالة :
Nowadays apphcanon of nanotubes in biology and medicinal science is more investigated. Nanotubes can passthroueh cell walls and transport and release drugs in special tissues. The purpose of this paper is to investigatethe interaction of a nanotube having hydroxyl functional groups (OH) with an anticancer agent. In this worktransporting of an anticancer drug named 2-(2-amino 6,7-dimethyl Pteridine 4-ylammo)-ethanol by a zigzagnanotube with 60 C atoms (5,0) is investigated. The methods used are quantum mechanics and seroiemphical.Two composites of the drug and nanotube are under studying: I-compose of drug and nanotubes wall 2-compose of drug and one of the two heads of nanombe. At first some hydroxylic functional groups are put onthe head of nanotube and then an etheric bond formed between agents. The results show that the composite ismore stable than the single agent. Also binding of drug with the head of the nanotube is more stable than thewall. In the other case the Interaction between a carbon nanotube (9,0) and Levothyroxine as a drug isinvestigated. All of above composites art investigated by semiempincal methods and MolecularMechanicsiMolecular Ilymunics simulation in body temperature (310 K) and their heat capacities are obtainedin water, methanol and ethanol solutions separately. The results show that by increasing initial temperature inmost of the cases heat capacity increase& Also it can be seen that by increasing of solvent molecular mass, theheat capacity increases too.
