Quantum mechanical study on the noncovalent adsorption of drug gentamicin onto pristine and COOH functionalized carbon nanotubes

In this work, using quantum mechanics, the interaction of drug gentamicin with (5,5) pristine and COOH functionalized single wall carbon nanotubes (SWNT) have been studied. All of the calculations have been performed using a hybrid density functional method (B3LYP) in gas and solution phases. Five and two possible modes of noncovalent interaction of gentamicin onto pristine and COOH functionalized SWNT were investigated, respectively. Quantum molecular descriptors and frontier orbital analysis in the drug-nanotube systems were studied. It was found that binding of gentamicin with pristine (GEN/NT) in gas phase and COOH functionalized (GEN/NTCOOH) carbon nanotubes in both phases is thermodynamically favorable. The solvation energies show that the solubility of GEN/NTCOOH is higher than GEN/NT. Our calculations demonstrated that COOH functionalized carbon nanotubes can act as a suitable system for drug gentamicin delivery within biological systems. © 2015 American Scientific Publishers.