Investigation of single, double and triple boron modified fullerene-C60 for the controlled drug delivery, kinetic stability and sensitivity assessments of tegafur: DFT insights
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Abstract
Controlled and time-extended drug delivery assessments have become an important subject ever since novel nanomaterials appeared in the scene of science. In the scope of this study, taking advantage of density functional theory, the possibility of extended drug release of tegafur drug molecule using single, double and triple boron modified fullerene C60 was investigated. Structural and kinetic stability evaluations and some important diagnostic vibrational bands of B-doped fullerene-C60 and its interacted forms with the tegafur molecule were investigated. It was concluded that by modifying the surface of C60 with the B-dopant atom and using the different interaction sites of tegafur, it is possible to produce different binding energies and recovery times for controlled drug delivery purposes.
期刊介绍：
The journal includes papers in the following areas:
– Simple organic liquids and mixtures
– Ionic liquids
– Surfactant solutions (including micelles and vesicles) and liquid interfaces
– Colloidal solutions and nanoparticles
– Thermotropic and lyotropic liquid crystals
– Ferrofluids
– Water, aqueous solutions and other hydrogen-bonded liquids
– Lubricants, polymer solutions and melts
– Molten metals and salts
– Phase transitions and critical phenomena in liquids and confined fluids
– Self assembly in complex liquids.– Biomolecules in solution
The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include:
– Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.)
– Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.)
– Light scattering (Rayleigh, Brillouin, PCS, etc.)
– Dielectric relaxation
– X-ray and neutron scattering and diffraction.
Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.
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