Journal
TECHNOLOGIES AND MATERIALS FOR RENEWABLE ENERGY, ENVIRONMENT AND SUSTAINABILITY (TMREES)
Volume 157, Issue -, Pages 541-550Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.egypro.2018.11.218
Keywords
Density functional theory (DFT); SWGaInBPNT; Drug-delivery; 5-fluorouracil (5FU); Infrared and raman spectra
Ask authors/readers for more resources
The interaction of drug 5-fluorouracil with (4, 0) single wall Ga-4 In-4 B-4 P-12 nanotube with H-8 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. (C) 2019 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0/)
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available