Chemical Methodologies

Abstract This study aims to apply the electrocoagulation (EC) process to eliminate a textile dye, in the case of Azucryl red (AR) using aluminum electrodes from recycled cans to obtain a perfect and economic elimination of the dye. The parameters followed in this electrocoagulation study are the initial pH, the distance between the electrodes, the intensity of the current, the salinity, and the initial concentration of the dye. We tested the effects of two types of electrodes: Aluminum in cans (recycled) and non-recycled aluminum. The results obtained for recycled aluminum electrodes made it possible to get discoloration rates of up to 99,76%, for an initial pH equal to 8 in a distance of 1 cm, an electrolysis time corresponding to 35 minutes, an imposed current of 0,25 A, a quantity of NaCl of 1 g/L, and 94,16% for non-recycled aluminum at t = 60 min. Modelization by the plan of experiments was carried out, and the models obtained by the complete factorial plan represent the experimental results well. According to the costs of treatment by electrocoagulation, we can consider that for intensity of 0,25 A (optimal intensity), the cost of treatment is 3,52.10-3 DZD (2,4.10-5 $) /L of water treated for electrodes made of non-recycled aluminum, and 6,63.10-4 DZD (4,4.10-6 $) /L of treated water for electrodes in cans.

Abstract The NLRP3 (NOD-like receptor family containing a pyrin domain 3) inflammasome pathway has a crucial role in the dental immune system and is associated with the activation of the dental immune response. Therefore, it is a specific target for drug molecules to be selected in the treatment of endodontic diseases. Various NLRP3 inflammatory and caspase-1 inhibitors that exhibit effective inhibition against inflammatory conditions have been identified in previous studies. In this study, the human NLRP3 model was constructed by the loop modeling method using computer-aided programs. Binding affinities, inhibition constants (K_i), and ligand-protein interactions of the selected ligands were calculated and investigated by molecular docking simulation against the inflammasome NLRP3 and caspase-1. Binding modes and calculations were performed according to Lamarckian genetic algorithm. The calculated docking scores for each ligand used in this study were between the range of -5.1 and -11.8 kcal/mol for the inhibitory activity. CY-09 (a NLRP3 inflammasome inhibitor) and VX-765 (a caspase-1 inhibitor) were shown to have the most desirable binding affinities, K_i values, and strong binding interactions in the NLRP3 and human caspase-1 binding pockets, respectively. The combination of CY-09 and VX-765 ligands can be used to prevent inflammation in the treatment of endodontic diseases. These inhibitors could be used in the future treatment of endodontic infections and to improve the viability of root canal drugs and pulp capping materials.

Abstract In this study, a thermodynamic behavior of the quaternary system of (Poly propylene fumarate/ (Graphene oxide/ Pluronic F-68))/2-pyrrolidone (2P)/water was evaluated. The binodal and spinodal curves plotted using by Flory–Huggins theory and compared with experimental data. The results showed that at low value of binary parameter, a high interaction is existed between two components in ternary system. The ternary system at positive ternary interaction parameter (g123) indicates a small miscible region and small changes in water content of the polymer-rich phase. At the negative values of g123, there is a high miscibility in ternary system. In quaternary system, when g1234 is positive, the binodal curve shifts to the (polymer/additive)/ solvent axis. The membrane formation depends on the thermodynamic behavior of casting solution. By increasing the additive in casting solution up to 4wt.%, the de-mixing process was accelerated. Hence, a membrane was formed with high porosity. When additive content was increased to more than 4 wt%, dynamic viscosity of casting solution was responsible to the phase separation rate decreasing.

Abstract By varying the donor and acceptor groups, which are connected by a π-spacer arm, we designed and synthesised a novel molecule with the donor-spacer-acceptor compound 2f as a multifunctional component of fluorescence emitters in solution and 93% of yield. The proposed study aims to compare and quantify a set of push-pull type molecules of new linear conjugated systems with a variation of the acceptor force and a distance π between the donor and the acceptor for biological (biomedical) applications and materials in the field of semiconductors and photocatalysis. The absorption spectrums of this molecule, as well as its fluorescence have been studied. Structure 2f was confirmed by means of single-crystal X-ray diffraction, ¹H-NMR, ¹³C-NMR, ¹⁹F-NMR, and mass spectroscopy. A series of new compounds, similar to a D-π-A, were also designed and synthesised, which show a high propensity for aggregation and crystallization (2e, 2g, and 2h) and increased the charge mobility in thin films. These push-pull organic molecules are formed from the electron-withdrawing functional groups (diester, diketone, bis-cyano, and hexafluoro-diketone), which are based on useful properties to improve the donor/acceptor interface, the optical absorption in the solution state, and the quantum yield. The photochemical properties of these compounds were studied using UV-Visible spectroscopy and fluorescence. The best dyes with having a yield of 26% (2g), 67% (2e), and 93% for (2f) showed NIR emission in solution state with an emission quantum yield of 14.5% at 627 nm, 1% at 570 nm, and 1% at 621 nm, respectively.

Abstract Mathematical chemistry is a branch of theoretical chemistry that studies molecular structure without considering their quantum mechanics using mathematical methods. Carbon nanotubes are a particular type of fullerenes. In this article, K-Banhatti indices are obtained with the help of K-Banhatti polynomials for the molecular graph and the line graph of the TUC₄C₈(S) nanotube. Next, first, the (a, b)^- Nirmala index is calculated for the molecular graph and line graph of TUC₄C₈(S) nanotube, and then using them, Y-index and some topological indices are computed.

Abstract In this study, the capability to adsorb and detect of pure and doped Al₁₂N₁₂ nanoclusters were utilized to detect sarin nerve agents using the density functional theory (DFT) calculation. After adsorption of sarin on the Al₁₂N₁₂, SiAl₁₁N₁₂, and GaAl₁₁N₁₂ nanoclusters, the adsorption energies (E_ad) were calculated at -38.36, -25.95, and -27.94 kcal mol^-1, respectively. The electrical properties calculations indicated electrical conductivity changes after adsorption of sarin are -3.04%, -24.64%, and -1.16% for Al₁₂N₁₂, SiAl₁₁N₁₂, and GaAl₁₁N₁₂, respectively. Thus, it is clear that the SiAl₁₁N₁₂ nanocluster demonstrated a considerable change in the electrical conductivity, and these changes could be considered as the signal for the sarin detection. Moreover, SiAl₁₁N₁₂ indicated an ideal recovery time for sarin desorption from nanoclusters. Thus, it can be concluded that the SiAl₁₁N₁₂ nanocluster is an appropriate candidate for the sarin detection.