Preparation and Characterization of Disulfiram and Beta Cyclodextrin Inclusion Complexes for Potential Application in the Treatment of SARS-CoV-2 via Nebulization

Disulfiram (DS), known as an anti-alcoholism drug, has shown a potent antiviral activity. Still, the potential clinical application of DS is limited by its low water solubility and rapid metabolism. Cyclodextrins (CDs) have been widely used to improve the solubility of drugs in water. In this study, five concentrations of hydroxypropyl β-cyclodextrin (HP) and sulfobutyl ether β-cyclodextrin (SBE) were used to form inclusion complexes of DS for enhanced solubility. Solutions were freeze-dried, and the interaction between DS and CD was characterized using differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and Fourier transform infrared spectroscopy (FTIR). In addition, the nebulization properties of the DS–CD solutions were studied. The aqueous solubility of DS increased significantly when loaded to either of both CDs. The phase solubility of both complexes was a linear function of the CD concentration (A_L type). Furthermore, physicochemical characterization studies showed a potent inclusion of the drug in the CD–DS complexes. Aerosolization studies demonstrated that these formulations are suitable for inhalation. Overall, the CD inclusion complexes have great potential for the enhancement of DS solubility. However, further studies are needed to assess the efficacy of DS–CD inclusion complexes against SARS-CoV-2 via nebulization.     

Synthesis of Nanosilica for the Removal of Multicomponent Cd2+ and Cu2+ from Synthetic Water: An Experimental and Theoretical Study

Copper and cadmium ions are among the top 120 hazardous chemicals listed by the Agency for Toxic Substances and Disease Registry (ATSDR) that can bind to organic and inorganic chemicals. Silica is one of the most abundant oxides that can limit the transport of these chemicals into water resources. Limited work has focused on assessing the applicability of nanosilica for the removal of multicomponent metal ions and studying their interaction on the surface of this adsorbent. Therefore, this study focuses on utilizing a nanosilica for the adsorption of Cd²⁺ and Cu²⁺ from water. Experimental work on the single- and multi-component adsorption of these ions was conducted and supported with theoretical interpretations. The nanosilica was characterized by its surface area, morphology, crystallinity, and functional groups. The BET surface area was 307.64 m²/g with a total pore volume of 4.95×10−3 cm³/g. The SEM showed an irregular amorphous shape with slits and cavities. Several Si–O–Si and hydroxyl groups were noticed on the surface of the silica. The single isotherm experiment showed that Cd²⁺ has a higher uptake (72.13 mg/g) than Cu²⁺ (29.28 mg/g). The multicomponent adsorption equilibrium shows an affinity for Cd²⁺ on the surface. This affinity decreases with increasing Cu²⁺ equilibrium concentration due to the higher isosteric heat from the interaction between Cd and the surface. The experimental data were modeled using isotherms for the single adsorption, with the Freundlich and the non-modified competitive Langmuir models showing the best fit. The molecular dynamics simulations support the experimental data where Cd²⁺ shows a multilayer surface coverage. This study provides insight into utilizing nanosilica for removing heavy metals from water.     

Investigation of the microstructure of micelles formed by hard-sphere chains interacting via size nonadditivity by discontinuous molecular dynamics simulation

Micelle formation by short nonadditive hard surfactant chains was investigated at different size ratios, reduced densities, and nonadditivity parameters using molecular dynamics simulation. It was found that spherical, cylindrical, lamellar, and reverse micelles can form in systems with different head, tail, and solvent characteristics. Hard-core surfactant chains composed of a head segment and three tail segments were simulated in a solvent of hard spheres. The formation of micelles was found to be a strong function of the packing fraction and nonadditivity parameter. Micelles were more stable at higher densities and larger nonadditivity parameters. At lower densities, micelles tended to break into small, dynamic globules.     

Novel mechanism for spinning continuous twisted composite nanofiber yarns

Highly aligned and twisted composite Nylon 6 nanofibers incorporating multiwall carbon nanotubes (MWCNTs) were successfully electrospun, using a novel mechanism. It has been found that; ultrasound combined with high speed shearing is the simplest and most convenient method to improve the dispersion of MWCNTs into a polymer matrix with a certain loading. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were conducted to characterize the morphology of nanofibers, the dispersion of MWCNTs and their alignment inside the fiber body. By manipulating the electrical forces during electrospinning and applying mechanical stretching to the electrospun nanofibers, high polymer chain orientation and better alignment of the MWCNTs particles along the fiber axis was achieved. Twist was applied to the nanofibers for providing the required inter fiber lateral cohesion interaction and friction thus, spinning a continuous twisted composite yarn. SEM images show twisted yarns with diameters ranging between 5 and 10 μm. The twist effect of the parallel bundle was investigated by controlling the twist per unit length using a motor speed controller at values of 100, 250, 500, 750 and 1000 rpm. The paper also provides a comprehensive review of various yarn spinning mechanisms of electrospun nanofibers.     

Reaction mechanisms of carbon dioxide methanation

Constant increase of carbon dioxide emissions from anthropogenic activities leads to the search of options for its recycling and utilization. Although recycled CO₂ utilization as a raw material for the production of chemicals and propellants can be challenging, it is the most sustainable way to mitigate its emissions. Among the most promising applications of CO₂ is its catalytic fixation with hydrogen via the methanation reaction to methane. CO₂ methanation, depending on the used catalyst and overall reaction conditions, can proceed through different mechanism or pathways. A literature review on the methanation reaction mechanism shows that CO₂ can be converted to methane either by direct methanation or through the formation of a CO intermediate. This article analyses the proposed reaction mechanisms of CO₂ methanation.     

Electrical conductivity imaging via contactless measurements

A new imaging modality is introduced to image electrical conductivity of biological tissues via contactless measurements. This modality uses magnetic excitation to induce currents inside the body and measures the magnetic fields of the induced currents. In this study, the mathematical basis of the methodology is analyzed and numerical models are developed to simulate the imaging system. The induced currents are expressed using the A-phi formulation of the electric field where A is the magnetic vector potential and phi is the scalar potential function. It is assumed that A describes the primary magnetic vector potential that exists in the absence of the body. This assumption considerably simplifies the solution of the secondary magnetic fields caused by induced currents. In order to solve phi for objects of arbitrary conductivity distribution a three-dimensional (3-D) finite-element method (FEM) formulation is employed. A specific 7 x 7-coil system is assumed nearby the upper surface of a 10 x 10 x 5-cm conductive body. A sensitivity matrix, which relates the perturbation in measurements to the conductivity perturbations, is calculated. Singular-value decomposition of the sensitivity matrix shows various characteristics of the imaging system. Images are reconstructed using 500 voxels in the image domain, with truncated pseudoinverse. The noise level is assumed to produce a representative signal-to-noise ratio (SNR) of 80 dB. It is observed that it is possible to identify voxel perturbations (of volume 1 cm3) at 2 cm depth. However, resolution gradually decreases for deeper conductivity perturbations.     

Random Tours in the Traveling Salesman Problem: Analysis and Application

Random solutions to the traveling salesman problem (TSP) exhibit statistical regularities across problem instances. These patterns can assist heuristic search for good solutions by providing easy estimates of the length of the optimal tour.     

A Radical Process towards the Development of Transition‐Metal‐Free Aromatic Carbon?Carbon Bond‐Forming Reactions

Transition‐metal‐free cross‐coupling reactions have been a hot topic in recent years. With the aid of a radical initiator, a number of unactivated arene C? H bonds can be directly arylated/functionalized by using aryl halides through homolytic aromatic substitution. Commercially available or specially designed promoters (e.g. diamines, diols, and amino alcohols) have been used to make this synthetically attractive method viable. This protocol offers an inexpensive, yet efficient route to aromatic C? C bond formations since transition metal catalysts and impurities can be avoided by using this reaction system. In this article, we focus on the significance of the reaction conditions (e.g. bases and promoters), which allow this type of reaction to proceed smoothly. Substrate scope limitations and challenges, as well as mechanistic discussion are also included.     

GPU-accelerated atom and dynamic bond visualization using hyperballs: a unified algorithm for balls, sticks, and hyperboloids

Ray casting on graphics processing units (GPUs) opens new possibilities for molecular visualization. We describe the implementation and calculation of diverse molecular representations such as licorice, ball-and-stick, space-filling van der Waals spheres, and approximated solvent-accessible surfaces using GPUs. We introduce HyperBalls, an improved ball-and-stick representation replacing tubes, linking the atom spheres by hyperboloids that can smoothly connect them. This type of depiction is particularly useful to represent dynamic phenomena, such as the evolution of noncovalent bonds. It is furthermore well suited to represent coarse-grained models and spring networks. All these representations can be defined by a single general algebraic equation that is adapted for the ray-casting technique and is well suited for execution on the GPU. Using GPU capabilities, this implementation can routinely, accurately, and interactively render molecules ranging from a few atoms up to huge macromolecular assemblies with more than 500,000 particles. In simple cases, based only on spheres, we have been able to display up to two million atoms smoothly.