Optimization of parameters in preparation of PCM microcapsules based on melamine formaldehyde through dispersion polymerization

Microencapsulated phase change materials have attracted special attention due to their wide applications in saving and releasing energy. Here, microencapsulation of hexadecane (HD) in melamine formaldehyde shell was carried out through in situ dispersion polymerization in the aqueous media. Some important parameters such as stabilizer type and amount, surfactant amount, homogenization conditions as the critical affective factors on final particle size, morphology, and thermal resistance of the microcapsules were investigated extensively. The obtained microcapsules were concurrently analyzed by SEM, differential scanning calorimetry (DSC), and thermogravimetric analysis (TGA) techniques. SEM images showed that the best stabilization was achieved by polyvinyl alcohol. Also, particle size, as an indication of surface area for heat transfer properties, showed a decrement by increasing stabilizer amount, surfactant amount, and homogenization speed. The amount of entrapped HD and efficiencies of microencapsulation were determined by DSC, and the reason for observing such changes were discussed in detail. Thermal stability of the microcapsules as an important property for their performance was investigated, too. The results illustrated that an improved thermal stability would be obtained by an efficient stabilization in the emulsification step. Also the highest thermal stability up to 388 °C was reached at homogenization speed of 6,000 rpm. Finally, the optimized conditions for desirable encapsulation were proposed in such systems.     

Enzyme Models—From Catalysis to Prodrugs

Enzymes are highly specific biological catalysts that accelerate the rate of chemical reactions within the cell. Our knowledge of how enzymes work remains incomplete. Computational methodologies such as molecular mechanics (MM) and quantum mechanical (QM) methods play an important role in elucidating the detailed mechanisms of enzymatic reactions where experimental research measurements are not possible. Theories invoked by a variety of scientists indicate that enzymes work as structural scaffolds that serve to bring together and orient the reactants so that the reaction can proceed with minimum energy. Enzyme models can be utilized for mimicking enzyme catalysis and the development of novel prodrugs. Prodrugs are used to enhance the pharmacokinetics of drugs; classical prodrug approaches focus on alternating the physicochemical properties, while chemical modern approaches are based on the knowledge gained from the chemistry of enzyme models and correlations between experimental and calculated rate values of intramolecular processes (enzyme models). A large number of prodrugs have been designed and developed to improve the effectiveness and pharmacokinetics of commonly used drugs, such as anti-Parkinson (dopamine), antiviral (acyclovir), antimalarial (atovaquone), anticancer (azanucleosides), antifibrinolytic (tranexamic acid), antihyperlipidemia (statins), vasoconstrictors (phenylephrine), antihypertension (atenolol), antibacterial agents (amoxicillin, cephalexin, and cefuroxime axetil), paracetamol, and guaifenesin. This article describes the works done on enzyme models and the computational methods used to understand enzyme catalysis and to help in the development of efficient prodrugs.     

Preparation and validation of [67Ga]Ga-phytate kit and Monte Carlo dosimetry: an effort toward developing an impressive lymphoscintigraphy tracer

Journal of Radioanalytical and Nuclear Chemistry - Radiocolloides are essential for the detection of metastatic lymph nodes in breast cancer. In this study [67Ga]Ga-phytate, as an long-lived...     

Electrochemical and Spectroscopic Studies on the Interaction of Gatifloxacin,Moxifloxacin and Sparfloxacin with DNA and Their Analytical Applications

The electrochemical oxidation of the three fluoroquinolone drugs FQs: gatifloxacin GTF, moxifloxacin MXF and sparfloxacin SPF, at the bare and DNA‐modified glassy carbon electrodes has been studied by voltammetric techniques. The three FQs showed one irreversible oxidation peak at potential range 0.85–0.91 V vs. Ag‐AgCl, in phosphate buffer of pH 7.0. Differential pulse voltammetry (DPV) and UV‐absorption spectroscopic techniques were employed to probe the interaction between the FQs and calf thymus double stranded deoxyribonucleic acid (ds CT‐DNA). From electrochemical data, the binding constant between DNA and the gatifloxacin, moxifloxacin and sparfloxacin are calculated to be 3228, 2596 and 2857 M^?1 respectively. Based on electrochemical and spectroscopic results, the mode of binding of fluoroquinolone to DNA through combined effect of intercalation and electrostatic interaction was concluded. A detection scheme based on a preconcentration and differential pulse voltammetric (DPV) determination at dsDNA modified glassy carbon electrode (DNA/GCE) was proposed for the trace determination of the studied analytes. The developed method was successfully applied to the determination of the FQs in pharmaceutical formulations.     

Theoretical study of a conjugated aromatic molecular wire

In this study, an organic conjugated molecule, 4,4′-[ethane-1,2-diylidenedi(nitrilo)] dibenzenthiol designed and is proposed as a molecular wire. Structural and electronic responses of this aromatic molecular wire to the static electric field with intensities −1.6 × 10⁻² to +1.6 × 10⁻² a.u., are studied using the DFT-B3LYP/6-31G* level of theory. Natural bond orbital atomic charge analysis shows that the imposition of static external electric field induces polarization—localization of charge on the two ends of molecule, especially on considered terminal contact sulfur atoms. The frontier molecular orbitals (MOs) energy levels including the highest occupied MO (HOMO) and the lowest unoccupied MO (LUMO) and the HOMO–LUMO gap (HLG) values are modified by the static electric field as well. The electric dipole moment and polarizability of the proposed molecular wire under the studied electric field strengths are considerably increased. The current–voltage characteristic curve is estimated for the proposed molecular wire.     

On the dynamics of moving single bubble sonoluminescence

It is well known that the primary Bjerknes force is the origin of the trapping of sonoluminescing bubble in the sound field in liquid. In the present Letter, the quantitative investigation of the behavior of hydrodynamic force on the moving sonoluminescing (SL) bubble introduces the new role of stabilizing the trajectory motion of the bubble for primary Bjerknes force. Using a complete force balanced radial-translational dynamics, it is analytically discussed that by increasing the bubble distance from the antinode of the sound field the increase of the magnitude of inward Bjerknes force, controls the size of the domain of the bubble trajectory. At this time the wake produced by the rapid variation of the bubble's relative translational velocity to the surrounding liquid, changes the bubble direction of motion through the effect of history force. The required momentum for accelerating the SL bubble around the central antinode is produced by the added mass force at the bubble collapse. It is revealed in a re-examination of the coupled radial-translational dynamics for a trapping bubble that because of the bubble lower translational acceleration caused due to the lower added mass force and the bubble attraction towards the acoustic antinodes in presence of inward Bjerknes force, the small bubble will be trapped at the antinode of the sound field.     

Predictive QSAR models for the anti-cancer activity of topoisomerase IIα catalytic inhibitors against breast cancer cell line HCT15: GA-MLR and LS-SVM modeling

Structural Chemistry - Structural analysis of topoisomerase IIα catalytic inhibitors exhibited anti-tumor properties to use them in cancer therapeutic procedures. In this study, a quantitative...