Investigation of aluminum nitrate nanotube as the smart carriers for targeted delivery of gemcitabine anti-lung cancer drug

[Display omitted] •Research has shown that gemcitabine drug is an effective chemotherapeutic agent for non-small cell lung cancer.•The present study analyzed the potential of aluminum nitrate nanotube (AlNNTs) as a drug carrier for gemcitabine drug.•It was found that gemcitabine adsorption onto the AINNTs nanocages has greater advantages in biomedical field. The potential of aluminum nitrate nanotube as a drug carrier for anti-lung cancer drug gemcitabine is examined based on the density functional theory (DFT) calculations. The adsorption geometries of gemcitabine drug onto the surface of nanotube are investigated for various orientation in order to attain the most stable configuration. Significant interaction is observed between the double bonded oxygen atom of the gemcitabine drug and aluminum atom of the nanocage. The charge transfer analysis indicates that there is significant interaction along with considerable charge transfer between gemcitabine and the aluminum nitrate nanotube. The electronic properties such as highest occupied molecular orbital, lowest unoccupied molecular orbitals energy levels, energy gap, chemical hardness, chemical potential, electrophilicity index, and dipole moment for the best three configurations of the complexation are examined. The recovery time calculations are also performed at 298.15 K temperature in order to study the drug desorption process on the targeted site. The stability of the complex is compared in both gas and aqueous medium. Eventually, this work interprets that aluminum nitrate nanotube can be considered to be suitable candidates for delivering gemcitabine anti-lung cancer drug in a biological system.