Computational Study of Drug Pimagedine on Carbon Nanotubes (8,0) by DFT Method

Abstract

In this research the role of carbon nanotubes as carrier of pimagedine drug have been investigated. These drugs have been used in cure of diabetes. For this purpose nanotubes (8, 0) with different length have been used. To perform of quantum calculation we used Gaussian software and DFT/B3LYP method and 3-21G basis set. In this research first of all pimagedine drug from head and other time by azo methane elide agent has been connected to each nano structures. Calculation have been done in 2 phases, liquid and gas, and parameters like electron energy, adsorption energy, HOMO,LUMO and dipole moment have been calculated and results showed that the best nitrogen in drug is N1. Because the dipole moment of N1 in connection time is larger than other nitrogen. Furthermore the dipole moment of drug and nano tube complex with the length of 10 A° aqua phase have the largest value moment between drug and other complexes and it value is 14.99 Debye that it's larger dipole moment in aqua solution show the ability of better solubility and investigation of adsorption energy also show that the best adsorption energy was in the case of nanotube with the length of 8 A° and with higher length the adsorption energy have been reduced. Investigation of dipole moment also show that the highest solubility is drug with agent and nanotube complex and the best support for this calculation is Nanocone support with 180 degree and 8 length.