Thermodynamic studies of carbon nanotube interaction with Gemcitabine anticancer drug: DFT calculations

Abstract

One of the main causes worldwide is cancer. One of the important approaches to cancer treatment is the use of chemotherapy drugs but nowadays, the use of smart drugs by researchers is being used to treat cancer. The most important carrier of drug delivery to cells is the use of carbon nanotubes. In this research, the possibility of formation of interactions between carbon nanotube and Gemcitabine anticancer drug is investigated with M06/6-311G level. The results obtained by M06/6-311G level indicate adsorption of the drug into nanotubes is physical. The obtained interaction energy and obtained bonding energy values with standard method were corrected by basis set superposition error (BSSE) on the same level of theory. The binding energy in the solvent phase is lower than the gas phase. Hence, the stability of the studied reaction increases in solvent phase with regard to the gas phase. The NBO analysis shows which the transfer electron can occur from the lone pair of Nitrogen (donor atom) in the Gemcitabine to the $$ \sigma^{ * } $$ orbital of the carbon atoms (acceptor atoms) in single-walled carbon nanotube. As well as the data of the atoms in a molecule (AIM) theory showed which the N17–C61 bond is a partial covalent bond.