Technological Characteristics of Ga4 In4 B4 P12 Nanotube for Drugs Carrier

Abstract

The interaction of drug 5-fluorouracil with (4, 0) single wall Ga4 In4 B4 P12 nanotube with H8 as a carrier have been studied by using quantum mechanics. All of the calculations have been performed using a hybrid density functional theory (DFT) at B3LYP level and 3-21G standard basis set. The optimized structures, total energies, energy gaps, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy, ionization potentials, electron affinities, chemical potential, global hardness, softness, and electrophilicity index have been investigated. Vibration properties such as reduced mass, force constant, IR and Raman spectra are study.Radial breathing modes (RBM) at vibration is (296.16) cm-1 for carrier nanotube, while for the complex (carrier/5-FU) is (57.10 and 273.23) cm-1. The vibration at (770.99 cm−1) it denote to vibration (movement) drug only without vibration of nanotube. Our results show that the carrier SWNT can act as a suitable drug delivery vehicle for 5-fluorouracil within biological systems.