Screening of the structural, topological, and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method

Abstract

In the present work, we apply comprehensive theoretical calculations in order to study Tegafur drug adsorption on the nanostructured functionalized Graphene with hydroxyl, epoxide, carbonyl, and carboxyl groups in the water environment. The physical nature of Tegafur adsorption offers advantages in terms of easy desorption of anticancer molecule with no structural or electronic change of the adsorbed drug. By functionalization of Graphene nanosheet with a carbonyl group, a considerable increase on the binding energy between Tegafur drug and the nanosheet is noted. Diminish in energy gap with the adsorption of Tegafur drug on the functionalized nanosheets shows that the reactivity of functionalized complexes increases upon loading of the drug molecule. Besides, the adsorption process yields an increase of the polarity which causes the possibility of the solubility and dispersion of the considered complexes enhances. This result is indicative the suitability of the nanomaterials toward Tegafur drug delivery within the biological environments. The high solvation energy of Tegafur anticancer drug adsorbed functionalized Graphene models enforced their applicability as nanocarriers in the living system. These results are extremely relevant that the chemical modification of Graphene nanosheet using covalent functionalization scheme is an effectual approach for loading and delivery of Tegafur drug molecule within biological systems.

Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations

“…Their results have confirmed that the functionalized GNS with carboxyl group could be an appropriate couple for delivery of the Ampyra drug. The Tegafur drug adsorption on the functionalized GNS has been reported by Shahabi et al 22 According to their results, the functionalization GNS with a carbonyl group is a better absorber for the adsorption of Tegafur drug rather than other functionalized of graphene and the pristine graphene. Recently, we have also studied the adsorption and non‐bonded interaction between various drugs such as Syndros, 23 Resveratrol, 24 Alectinib, 25 Rubraca, 26 Curcumin, 27 Tyrphostin AG528, 28 Cytosine, 29 and Talzenna 30 over a variety of nanotubes.…”

Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle

“…The positive values of ΔH and ΔG represent that the reaction process is endothermic and non-spontaneous. In contrast, the negative values of ΔH and ΔG indicate the reaction is an exothermic and spontaneous process [40].…”

DFT study adsorption of Hydroxychloroquine for treatment COVID-19 by Al, Si and Si-C doping on carbon nanotube surface: A drug delivery simulation

“…The negative values of (ΔGSol) detect the spontaneous adsorption phenomenon, thus the adsorption of Hydroxychloroquine drug on these nanoparticles is more favorable because a spontaneous and appropriate adsorption behavior is clear. A substantial investigation for solvent effect on the complex which is directly related to the solubility of a complex is the dipole moment property, where the high value of the dipole moment refers to the higher reactivity, conductivity, and solubility in a polar media such as water [47]. The Dipole Moment (D.M) value of Hydroxychloroquine molecule in water was 11.94, which indicates a polar molecule, and after it was adsorbed on SiC-NT, Al-CNT, and Si-CNT, the dipole moments values which were obtained in gas phase, nearly doubled in the water phase.…”