QM/Semiempirical Investigation of Interaction Between Nanotubes and Anticancer Drugs

Nowadays application of nanotubes in biology and science of medicine is more investigated. Nanotubes can pass through cell walls and transport and release drugs in special tissues. The purpose of this paper is investigation the interaction of a nanotube having hydroxylic functional groups (OH) with an anticancer agent. In this work transporting of an anticancer drug named 2-(2-amino 6,7-dimethyl Pteridine 4-ylamino)-Ethanol by a zigzag nanotube with 60 C atoms (5,0) is investigated. The methods used are Quantum Mechanics and Semiempirical. Two composites of the drug and nanotube are under studying: 1-compose of drug and nanotube's wall 2- compose of drug and one of the two heads of nanotube. At first some hydroxylic functional groups are put on the head of nanotube and then an etheric bond formed between agents. The results show the composite is more stable than the single agent. Also binding of drug with the head of the nanotube is more stable than the wall.

Keywords:

QM , Semiempirical , Nanotube , Anticancer drug