Capability ofparasulfonatocalix[6]arene,asananiondopant,and organic solvents in enhancing the sensitivity and loading of glucose oxidase(GOx)onpolypyrrole film in a biosensor: A comparative study

In this study, we have carried out the calculation for the interaction of fluorouracil anticancer drug with carbon nanotube using Hartree-Fock theory with 3-21G basis set and molecular mechanic/Monte Carlo simulation (with MM+, AMBER, and OPLS force field) in the gas phase, methanol, and water solvents at various temperatures (298 up to 312 K). The obtained results of potential energy, Gibbs free energy, enthalpy, entropy, and dipole moment value changes are compared in gas phase, methanol, and water, and the temperature effects on the stability of the interaction between fluorouracil anticancer drug and carbon nanotube in gas phase, methanol, and water solvents.

Keywords: Hartree-Fock (HF) theory; Fluorouracil; Carbon nanotube; Force field

Nowadays, the use of calixarenes and nanotubes are widely spread in the field of drug delivery. In this work, interaction between p-sulphonatocalix[4]arene and nanotube(6,6)with Fluorouracil drug is investigated. Density function theory (DFT) calculations have been performed using the Gauss view and Gaussian03 by B3LYP (beck three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional) method and 6-31G (d) standard basis set. The length bond (Å), bond angel (degree), dihedral angel (in degree), hyperconjucation energy, and total energy (KJ mol-1), formation energy (KJ mol-1), moment dipole (in Debye) and occupancy of between nanotube (6,6) and p-sulphonatocalix[4]arene with anti-cancer drug are calculated by B3LYP/6-31G (d) method. The results show that composite 2 is more stable than the other composite. The hyperconjucation energy (E2) in the p-sulphonatocalix[4]arene-fluorouracil is higher than that in the other composite. The standard formation energy in the the p-sulphonatocalix[4]arene-fluorouracil is more negative value (lower) to composite 1.

Keyword: Single-walled carbon nanotube; DFT; 5-Fluoropyramidin-2; 4(1H, 3H)-dion; p-Sulphonatocalix[4]arene; Drug design; NBO; Cv; Energy stability

Removal of ethidium bromide by carbon nanotube in aqueous solution: isotherms, equilibrium mechanism studies, and its comparison with nanoscale of zero valent iron as adsorbent

The adsorption of ethidium bromide (EtBr) by single-walled carbon nanotubes (SWCNTs) and nanoscale of zero valent iron (NZVI) were investigated to assess its possible use as adsorbents. The effect of various factors, namely initial adsorbate concentration, adsorbent dosage, and contact time, were studied to identify adsorption capacity of SWCNTs and NZVI surfaces. The experiment demonstrated the maximum EtBr which was obtained at 5 min to attain equilibrium for SWCNTs and NZVI surfaces. Adsorption data were modeled with the Langmuir, Freundlichand, Temkin isotherms. Langmuir adsorption model was used for the mathematical description of the adsorption equilibrium, and the equilibrium data fitted very well with this model for both surfaces as adsorbents. The study showed that SWCNTs and NZVI surfaces could be used as new and efficient adsorbent materials for the removal of EtBr from aqueous solution. Also, the result showed that the SWCNTs were more effective than NZVI in the removal of EtBr from aqueous solution.

Keywords: Ethidium bromide; Single-walled carbon nanotube; NZVI; Removal; Isotherms; Kinetics

The nanodiamonds (NDs) were produced on glass substrates by plasma-enhanced chemical vapor deposition (PECVD) method. Acetylene (C2H2) diluted in H2 were used as the reaction gasses as source of carbon and diluting gasses, respectively. The NDs have structures with high quality and density obtained by the selective Ni catalyst. The synthesized NDs have cubic structures with an average diameter of about 300 nm. This research focuses on the evolution of nickel catalyst under hydrogen/acetylene gasses at 320°C. The presence of the ND structure was confirmed by Raman spectroscopy, X-ray diffraction, and scanning electron microscopy analyses. It was found that the selective catalyst played an important role in producing ND structures by PECVD method on glass substrate in this research.
Keywords: Nanodiamonds, Nickel, Cubic structure, SEM, Raman, XRD, AFM

Nowadays use of calixarenes and nanotubes are widely spread in the pharmaceutical industry. In this work, interaction of between calix[4]arene and nanotube (6, 6) with Fluorouracil drug are investigated. The DFT calculations have been performed using the Gauss view and Gaussian98 in B3LYP method and 6-31G (d) standard basis set at 298.15K. There are calculated length bond (Å), bond angel (deg), dihedral angel (deg), energy hyperconjucation, and total energy (KJ mol-1), moment dipole (Debye), occupancy between nanotube (6, 6) and calix[4]arene with anticancer drug in B3LYP/6-31G (d) method. These cases and medicines show that complex1 is more stable than complex1. The parameter of E2, gap energy and ΔE° in composite of nanotube- Fluorouracil are higher than calix[4]arene-Fluororacil; therefore, complex1is more stable.
Keyword: Drug delivery; Nanotube; DFT; Fluorouracil; Calix[n]arene; NBO; Capacity heat; Formation energy

Effect of catalyst on growth of diamond by plasma-enhanced chemical vapor deposition

Photocatalytic ozonation for degradation of 2-sec-butyl-4,6-dinitrophenol (DNBP) using titanium dioxide: effect of operation parameters and wastewater treatment 2

Interaction Modes and Absolute Affinities of α-Amino Acids for Mn2+: A Comprehensive Picture

Photocatalytic ozonation for degradation of 2-sec-butyl-4,6-dinitrophenol (DNBP) using titanium dioxide: effect of operation parameters and wastewater treatment