Investigation of hydralazine drug adsorption on functionalized single-walled carbon nanotubes by density functional theory (DFT) method

In recent years, advances in nanotechnology presents opportunities to overcome limitations in targeted drug delivery. Nano drug carriers have the ability to change the pharmacokinetics of drugs and can improve efficacy and reduce side effects. The objective of the present work is to study the interaction of Hydralazine with functionalized carbon nanotubes by performing density functional theory calculations.

The behavior of hydralazine molecule adsorbed onto functionalized SWCNT was examined. The calculations were performed by Gaussian 09 software, using B3LYP density functional theory at the 6-31G* level.

The optimized structures were used to calculate the adsorption energy, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), graphs of density of states, reactivity indexes, parameters of atoms in molecules, thermodynamic properties and molecular electrostatic potential were discussed.

Analysis of thermodynamic functions and adsorption energy showed that the complex formed is stable. Furthermore, based on the results of bonding characteristic analysis, it was observed a hydrogen bond formed between hydralazine and functionalized CNT and this type of functionalized carbon nanotube was expected to be suitable nanocarier for delivery of hydralazine to target cells.