Structural and Electronic Properties of SWGaPNT Drug Carrier

摘要

The interaction of drug 5-fluorouracil with (4, 0) single wall Gallium-Phosphide nanotube (SWGaPNT) have been studied by using quantum mechanics. All of the calculations have been performed using a hybrid density functional method (DFT/B3LYP) and 6-31G^? standard basis set. Quantum molecular descriptors and frontier orbital analysis in the drug nanotube systems were studied. (SWGaPNT) and it's applied as drug-delivery is also discussed. Results show that the SWGaPNT can act as a suitable drug delivery vehicle of 5-fluorouracil within biological systems.