Theoretical Study of the Structural Stability, Chemical Reactivity, and Protein Interaction for NMP Compounds as Modulators of the Endocannabinoid System

The cannabinoid receptors (CB1/CB2) and the T-type calcium channels are involved in disorders associated with both physiological pain and depressive behaviors. Valuable pharmacological species carbazole derivatives such as the NMP-4, NMP-7, and NMP-181 (Neuro Molecular Production) regulate both biological entities. In this work, DFT calculations were performed to characterize theoretically their structural and chemical reactivity properties using the BP86/cc-pVTZ level of theory. The molecular orbital contributions and the chemical reactivity analysis reveal that a major participation of the carbazole group is in the donor-acceptor interactions of the NMP compounds. The DFT analysis on the NMP compounds provides insights into the relevant functional groups involved during the ligand-receptor interactions. Molecular docking analysis is used to reveal possible sites of interaction of the NMP compounds with the Cav3.2 calcium channel. The interaction energy values and reported experimental evidence indicate that the site denominated as “Pore-blocking”, which is formed mainly by hydrophobic residues and the T586 residue, is a probable binding site for the NMP compounds.

Development of Capacitive-Type Sensors by Electrochemical Anodization: Humidity and Touch Sensing Applications

This work describes the development of a capacitive-type sensor created from nanoporous anodic aluminium oxide (NP-AAO) prepared by the one-step anodization method conducted in potentiostatic mode and performed in a low-cost homemade system. A series of samples were prepared via an anodization campaign carried out on different acid electrolytes, in which the anodization parameters were adjusted to investigate the effect of pore size and porosity on the capacitive sensing performance. Two sensor test cases are investigated. The first case explores the use of highly uniform NP-AAO structures for humidity sensing applications while the second analyses the use of NP-AAO as a capacitive touch sensor for biological applications, namely, to detect the presence of small “objects” such as bacterial colonies of Escherichia Coli. A mathematical model based on equivalent electrical circuits was developed to evaluate the effect of humidity condensation (inside the pores) on the sensor capacitance and also to estimate the capacitance change of the sensor due to pore blocking by the presence of a certain number of bacterial microorganisms. Regarding the humidity sensing test cases, it was found that the sensitivity of the sensor fabricated in a phosphoric acid solution reaches up to 39 (pF/RH%), which is almost three times higher than the sensor fabricated in oxalic acid and about eight times higher than the sensor fabricated in sulfuric acid. Its improved sensitivity is explained in terms of the pore size effect on the mean free path and the loss of Brownian energy of the water vapour molecules. Concerning the touch sensing test case, it is demonstrated that the NP-AAO structures can be used as capacitive touch sensors because the magnitude of the capacitance change directly depends on the number of bacteria that cover the nanopores; the fraction of the electrode area activated by bacterial pore blocking is about 4.4% and 30.2% for B1 (E. Coli OD600nm = 0.1) and B2 (E. Coli OD600nm = 1) sensors, respectively.

Tanning Wastewater Treatment by Ultrafiltration: Process Efficiency and Fouling Behavior

Ultrafiltration is a promising, environment-friendly alternative to the current physicochemical-based tannery wastewater treatment. In this work, ultrafiltration was employed to treat the tanning wastewater as an upstream process of the Zero Liquid Discharge (ZLD) system in the leather industry. The filtration efficiency and fouling behaviors were analyzed to assess the impact of membrane material and operating conditions (shear rate on the membrane surface and transmembrane pressure). The models of resistance-in-series, fouling propensity, and pore blocking were used to provide a comprehensive analysis of such a process. The results show that the process efficiency is strongly dependent on the operating conditions, while the membranes of either PES or PVDF showed similar filtration performance and fouling behavior. Reversible resistance was the main obstacle for such process. Cake formation was the main pore blocking mechanism during such process, which was independent on the operating conditions and membrane materials. The increase in shear rate significantly increased the steady-state permeation flux, thus, the filtration efficiency was improved, which resulted from both the reduction in reversible resistance and the slow-down of fouling layer accumulate rate. This is the first time that the fouling behaviors of tanning wastewater ultrafiltration were comprehensively evaluated, thus providing crucial guidance for further scientific investigation and industrial application.

Pore Blocking by Phenolates as Deactivation Path during the Cracking of 4-Propylphenol over ZSM-5

Cracking of propyl side chains from 4-propylphenol, a model compound for lignin monomers, is studied for a commercial ZSM-5 zeolite catalyst. The decline of 4-propylphenol conversion with time on stream can be delayed by co-feeding water. FTIR spectroscopy shows the formation of chemisorbed phenolates during reactions and significant amounts of phenolics are detected by GC-MS of the extract from the spent catalysts. Thus, chemisorbed phenolates are identified as the main reason for deactivation in the absence of water. Regardless of the amount of co-fed water, substituted monoaromatics and polyaromatic species are formed. Comprehensive characterization of the spent catalysts including Raman and solid-state 27Al NMR spectroscopy, and thermogravimetric analysis points to a combination of deactivation processes. First, phenolates bind to Lewis acid sites within the zeolite framework and hinder diffusion unless they are hydrolyzed by water. In addition, light olefins created during the cracking process react to form a polyaromatic coke that deactivates the catalyst more permanently.

Piroxicam Loading onto Mesoporous Silicas by Supercritical CO2 Impregnation

Piroxicam (PRX) is a commonly prescribed nonsteroidal anti-inflammatory drug. Its efficacy, however, is partially limited by its low water solubility. In recent years, different studies have tackled this problem and have suggested delivering PRX through solid dispersions. All these strategies, however, involve the use of potentially harmful solvents for the loading procedure. Since piroxicam is soluble in supercritical CO2 (scCO2), the present study aims, for the first time, to adsorb PRX onto mesoporous silica using scCO2, which is known to be a safer and greener technique compared to the organic solvent-based ones. For comparison, PRX is also loaded by adsorption from solution and incipient wetness impregnation using ethanol as solvent. Two different commercial mesoporous silicas are used (SBA-15 and Grace Syloid® XDP), which differ in porosity order and surface silanol population. Physico-chemical analyses show that the most promising results are obtained through scCO2, which yields the amorphization of PRX, whereas some crystallization occurs in the case of adsorption from solution and IWI. The highest loading of PRX by scCO2 is obtained in SBA-15 (15 wt.%), where molecule distribution appears homogeneous, with very limited pore blocking.

Renal claudin-14 expression is not required for regulating magnesium balance in mice

The kidneys play a crucial role in maintaining calcium (Ca2+) and magnesium (Mg2+) homeostasis by regulating these minerals' reabsorption. In the thick ascending limb of Henle's loop (TAL), Ca2+ and Mg2+ are reabsorbed through the tight junctions by a shared paracellular pathway formed by claudin-16 and claudin-19. Hypercalcemia activates the Ca2+-sensing receptor (CaSR) in the TAL, causing upregulation of the pore-blocking claudin-14 (CLDN14) that reduces Ca2+ and Mg2+ reabsorption from this segment. Additionally, a high Mg2+ diet is known to increase both urinary Mg2+ and Ca2+ excretion. Since Mg2+ may also activate the CaSR, we aimed to investigate whether CaSR-dependent increases in CLDN14 expression also regulate urinary Mg2+ excretion in response to hypermagnesemia. Here we show that a Mg2+-enriched diet increased urinary Mg2+ and Ca2+ excretion in mice, however this occurred without detectable changes in renal CLDN14 expression. The administration of a high Mg2+ diet to Cldn14-/- mice did not cause more pronounced hypermagnesemia nor significantly alter urinary Mg2+ excretion. Finally, in vitro evaluation of CaSR-driven Cldn14 promoter activity in response to increasing Mg2+ concentrations revealed that Cldn14 expression only increases at supraphysiological extracellular Mg2+ levels. Together, these results suggest that CLDN14 is not involved in regulating extracellular Mg2+ balance following high dietary Mg2+ intake.

Moistube irrigation fouling due to anaerobic filtered effluent (AF) and horizontal flow constructed wetland (HFCW) effluent

The study assessed the suitability of two effluent types, namely anaerobic filtered (AF) and horizontal flow constructed wetland (HFCW) effluent for Moistube irrigation (MTI). Secondary to this, the study determined the plugging coefficients (α) on MTI for the respective effluents. The feed water was supplied from a raised tank (3.5 m), and mass-flow rates were recorded at 15 min intervals using an electronic balance. The effluent feed water concentrations and experimental room temperature (25 °C ± 1 °C) were continuously monitored and kept constant. Hermia’s models based on the $${\text{R}}^{2}$$ R 2 coefficient was used to select the best fitting fouling mechanism model and, consequently, the plugging coefficients. In addition, microbial colony analysis and scanning electron microscopy (SEM) analysis was carried out to assess the composition of the deposited sediment (DS) and adhered bacterial film (ABF) onto the MTI lateral. The study revealed that MTI pore blocking was a complex phenomenon described by complete pore-blocking model ($${\text{R}}^{2}$$ R 2 ≥ 0.50). Discharge followed an exponential decay with early fouling observed on AF effluent because of a high concentration of total suspended solids (TSS) and dissolved organic matter (DOM). Discharge declined by 50% after 20 and 10 h of intermittent operation for AF and HFCW effluent, respectively. The α for each effluent (foulant) were $$\alpha_{AF}$$ α AF = 0.07 and $$\alpha_{ HFCW}$$ α HFCW = 0.05, respectively, for AF and HFCW. The microbial analysis revealed bacterial aggregation structures that contributed to pore blocking. SEM imaging revealed complete surface coverage by deposited sediment. It is concluded that water quality determines the operation life span of MTI, and the two effluents promote accelerated MTI pore fouling or blocking. Continuous use without flushing the MTI will promote membrane degradation and reduced discharge efficiency. Additional filtration can potentially mitigate the membrane degradation process.