Search Results (34)

Background/Objectives: The widespread use of sulfamethoxazole (SMX) has led to increasing antibiotic resistance, and there is a need for improved formulations to enhance its therapeutic effectiveness. In this study, we investigated the biocidal potential of SMX composite crystals incorporated with functionalized poly(lactic-co-glycolic acid) (nfPLGA) and nano-graphene oxide (nGO). Methods: The composites, namely SMX-nfPLGA and SMX-nGO, were synthesized via antisolvent precipitation and evaluated using Kirby–Bauer disk diffusion assays. Results: Incorporation of nfPLGA and nGO significantly improved SMX solubility, increasing it from 0.029 mg/mL to 0.058 mg/mL and 0.063 mg/mL, respectively. Additionally, the log partition coefficient (log P or K_w) also improved from 1.4 to 0.86 for nGO and 0.92 for nfPLGA composites. Both formulations exhibited improved antibacterial activity with distinct time-dependent bactericidal effects. Compared to pure SMX, the SMX-nfPLGA showed 60% and 53% greater bacterial inhibition at concentrations of 50 mg/mL and 100 mg/mL, respectively. Although SMX-nGO was slightly less potent, it still surpassed pure SMX, with 50% and 33% higher inhibition at the same concentrations. Conclusions: Importantly, neither nfPLGA nor nGO showed any biocidal effects, confirming that the observed enhancement was due to improved SMX solubility caused by their incorporation. These findings suggest that embedding solubility-enhancing nanoparticles into the existing crystal structure of the antibiotic is a promising strategy for enhancing the effectiveness. Full article

Biologically active compounds from the 1,3,4-thiadiazol-2-yl)-benzene-1,3-diols group described earlier have been studied. Various approaches were used to determine their lipophilicity and predict pharmacokinetic properties. The lipophilicity parameters log k_w were determined using isocratic column chromatography and various stationary phases. Based on the standard curve and retention measurements by using an octadecyl column, the log D_7.4 distribution coefficient was determined. A weak correlation was found between the experimentally determined log k_w parameters and the in silico calculated log P descriptors. It was shown that the compounds partially exist in an ionized anionic form at physiological pH. The determined log D_7.4 parameter indicates that most of them have lipophilic character at the level recommended for potential drugs. Full article

The drilling fluid cooling system is a key technology for reducing wellbore temperatures, improving the working environment of downhole equipment, and ensuring safe and efficient drilling in high-temperature wells. Based on the existing drilling fluid cooling system, this article designs and develops a closed drilling fluid cooling system according to the working environment and cooling requirements of the GH-02 dry hot rock trial production well in the Gonghe Basin, Qinghai Province. The system mainly includes a cascade cooling module, a convective heat exchange module, and a monitoring and control module. Based on the formation conditions and drilling design of the GH-02 well, a transient temperature prediction model for wellbore circulation is established to provide a basis for the design of the cooling system. Under the conditions of a drilling fluid displacement of 30 L/s and a bottomhole circulation temperature not exceeding 105 °C, the maximum allowable inlet temperature of the drilling fluid is 55.6 °C, and the outlet temperature of the drilling fluid is 69.2 °C. The heat exchange of the drilling fluid circulation is not less than 1785 kW. Considering the heat transfer efficiency and reserve coefficient, the heat transfer area of the spiral plate heat exchanger calculated using the average temperature difference method is not less than 75 m². By applying this drilling fluid cooling system in the 3055 m~4013 m section of well GH-02, the inlet temperature is controlled at 45 °C~55 °C, and the measured bottomhole circulation temperature remains below 105 °C. After adopting the drilling fluid cooling system, the performance of the drilling fluid is stable during the drilling process, downhole tools such as the drill bits, screws, and MWD work normally, and the failure rate of the mud pump and logging instruments is significantly reduced. The drilling fluid cooling system effectively maintains the safe and efficient operation of the drilling system, which has been promoted and applied in shale oil wells in Dagang Oilfield. Full article

This study represents the first-time experimental analysis of lipophilicity for antidiabetic drugs from the gliflozin class using chromatographic methods alongside computational approaches. The lipophilicity of five gliflozins (canagliflozin (CANA), dapagliflozin (DAPA), empagliflozin (EMPA), ertugliflozin (ERTU), and sotagliflozin (SOTA)) was assessed using R_MW and log k_W parameters with RP8, RP18, and CN coatings, while methanol and acetonitrile were used as organic modifiers. To enhance the reliability, six reference substances with established lipophilicity values (0.62–3.5) were used for standardization. For computational analyses, the methods ALOGP, iLOGP, MLOGP, SILICOS-IT, WLOGP, XLOGP3, and Consensus. Log P were applied. Descriptive statistics, correlation analyses, and chemometric techniques were employed to compare the results. Experimental lipophilicity values showed strong correlations, indicating that R_MW and log k_W are reliable parameters for evaluating the lipophilicity of these therapeutically valuable drugs. However, computational lipophilicity values were less consistent, both among themselves and compared to experimental data. Finally, the experimental lipophilicity of gliflozins was analyzed in relation to their pharmacological properties, including protein binding, renal clearance, volume of distribution, half-life, potency (IC₅₀), and lipophilic ligand efficiency (LLE). Our results allow for a confident proposal of a model to experimentally determine the lipophilicity of gliflozin drugs including new derivatives. Full article

The 5-heterocyclic 2-(2,4-dihydroxyphenyl)-1,3,4-thiadiazoles were obtained as potential biologically active compounds. Lipophilicity is one of the most important physicochemical properties of compounds and was already taken into account during the drug candidates design and development. The lipophilicity of compounds was determined using the computational (log P) and chromatography (log k_w, R_Mw) methods. The experimental ones included the reverse-phase column high performance liquid chromatography RP (HPLC) with C8, C18, phosphatidylcholine (IAM), and cholesterol stationary phases and the thin layer chromatography (RP-HPTLC) with C8 and C18 stationary phases and various organic modifiers under the isocratic conditions. Descriptive statistics, correlation, and PCA analyses were used to compare the obtained results. For lipophilicity estimation of the tested compounds by HPTLC, dioxane and MeOH seem to be particularly beneficial as organic modifiers. The chromatographic lipophilicity parameters log k_w (R_Mw) were well correlated and highly redundant (85%) compared with those calculated. Most compounds possess lipophilicity parameters within the recommended range for drug candidates. Full article

Understanding the adoption patterns of clean energy is crucial for designing government subsidies that promote the use of these technologies. Existing work has examined a variety of adoption models to explain and predict how economic factors and other technology and demographic attributes influence adoption, helping to understand the cost-effectiveness of government policies. This study explores the impact of adoption modeling choices on optimal subsidy design within a single techno–economic framework for residential solar PV technology. We applied identical datasets to multiple adoption models and evaluated which model forms appear feasible and how using different choices affects policy decisions. We consider three existing functional forms for rooftop solar adoption: an error function, a mixed log-linear regression, and a logit demand function. The explanatory variables used are a combination of net present value (NPV), socio-demographic, and prior adoption. We compare how the choice of model form and explanatory variables affect optimal subsidy choices. Among the feasible model forms, there exist justified subsidies for residential solar, though the detailed schedule varies. Optimal subsidy schedules are highly dependent on the social cost of carbon and the learning rate. A learning rate of 10% and a social carbon cost of USD 50/ton suggest an optimal subsidy starting at USD 46/kW, while the initial subsidy is 10× higher (USD 540/kW) with a learning rate of 15% and social carbon cost of USD 70/ton. This work illustrates the importance of understanding the true drivers of adoption when developing clean energy policies. Full article

Penetration through the blood-brain barrier (BBB) is desirable in the case of potential pharmaceuticals acting on the central nervous system (CNS), but is undesirable in the case of drug candidates acting on the peripheral nervous system because it may cause CNS side effects. Therefore, modeling of the permeability across the blood-brain barrier (i.e., the logarithm of the brain to blood concentration ratio, log BB) of potential pharmaceuticals should be performed as early as possible in the preclinical phase of drug development. Biomimetic chromatography with immobilized artificial membrane (IAM) and the quantitative structure-activity relationship (QSAR) methodology were successful in modeling the blood-brain barrier permeability of 126 drug candidates, whose experimentally-derived lipophilicity indices and computationally-derived molecular descriptors (such as molecular weight (MW), number of rotatable bonds (NRB), number of hydrogen bond donors (HBD), number of hydrogen bond acceptors (HBA), topological polar surface area (TPSA), and polarizability (α)) varied by class. The QSARs model established by multiple linear regression showed a positive effect of the lipophilicity (log k_w, IAM) and molecular weight of the compound, and a negative effect of the number of hydrogen bond donors and acceptors, on the log BB values. The model has been cross-validated, and all statistics indicate that it is very good and has high predictive ability. The simplicity of the developed model, and its usefulness in screening studies of novel drug candidates that are able to cross the BBB by passive diffusion, are emphasized. Full article

The consumer demand for organic food including apples is increasing worldwide. Despite favorable environmental and health benefits, organic farming bears also disadvantages like high amounts of fruit losses due to storage rot. A novel treatment with plasma-processed air (PPA) to sanitize organic apples is investigated. The plasma source for the generation of PPA was operated at a frequency of 2.45 GHz, a power output of 1.1 kW and a gas flow of 18 standard liters per minute. The antimicrobial efficiency of the PPA was tested on the natural load of organic apples (cultivar Natyra) with a load ranging from 10⁴ to 10⁶ CFU/mL in an experimental laboratory setup. A larger application was applied on artificially inoculated (Pseudomonas fluorescens~10⁸ CFU/mL and Pezicula malicorticis~10⁶ CFU/mL) organic apples to test the up-scalability of the PPA treatment. The apples were photographically documented and their texture was analyzed during the 26-day storage phase to investigate the influence of the PPA treatment on the appearance of the apples. The laboratory experiments resulted in a log₁₀-reduction of one to two log₁₀ levels compared to untreated and compressed-air-treated apples. For apples inoculated with P. fluorescens, the up-scaled procedure resulted in up to four levels of log₁₀ reduction. In apples inoculated with P. malicorticis, the up-scaled procedure resulted in no reduction. This indicates that the application of PPA to organic apples can be effective for bacteria but needs to be optimized for fungi. Therefore, further testing is needed to validate the results. Full article

A series of thirty novel tetracarboxylatoplatinum(IV) complexes in trans-configuration featuring combinations of mixed ammine, methylamine, dimethylamine, and cyclopentylamine ligands as well as acetato/propanoato and trifluoropropanoato ligands was synthesised. The platinum(IV) complexes were characterised by one- and two-dimensional multinuclear NMR spectroscopy (¹H, ¹³C, ¹⁵N, ¹⁹F, ¹⁹⁵Pt), ESI-MS, elemental analysis, and X-ray diffraction. Additional parameters such as reduction behaviour and lipophilicity were measured via NMR spectroscopy and RP-HPLC, revealing slow reduction and a broad spectrum of log k_w values in line with the respective ligand combination. In order to determine structure–activity relationships, cytotoxic activity was evaluated via the MTT assay in three human cancer cell lines (CH1/PA-1, ovarian teratocarcinoma, SW480, colon adenocarcinoma, A549, non-small-cell lung carcinoma). The induction of apoptosis and necrosis was determined in SW480 cells via the flow-cytometric annexin V/PI assay. In general, a tendency of higher lipophilicity leading to higher cytotoxicity was noticed. In contrast, lipophilicity alone plays a subordinate role for the induction of apoptosis, which strongly depends on the combination of am(m)ine and trifluoropropanoato ligands. Full article

Photovoltaic installations can be environmentally beneficial to a greater or lesser extent, depending on the conditions. If the energy produced is not used, it is redirected to the grid, otherwise a battery with a high ecological footprint is needed to store it. To alleviate this problem, an innovative recommender system is proposed for residents of smart homes equipped with battery-free solar panels to optimise the energy produced. Using artificial intelligence, the system is designed to predict the energy produced and consumed for the day ahead using three data sources: sensor logs from the home automation solution, data collected by the solar inverter, and weather data. Based on these predictions, recommendations are then generated and ranked by relevance. Data collected over 76 days were used to train two variants of the system, considering or without considering energy consumption. Recommendations selected by the system over 14 days were randomly picked to be evaluated for relevance, ranking, and diversity by 11 people. The results show that it is difficult to predict residents’ consumption based solely on sensor logs. On average, respondents reported that 74% of the recommendations were relevant, while the values contained in them (i.e., accuracy of times of day and kW energy) were accurate in 66% (variant 1) and 77% of cases (variant 2). Also, the ranking of the recommendations was considered logical in 91% and 88% of cases. Overall, residents of such solar-powered smart homes might be willing to use such a system to optimise the energy produced. However, further research should be conducted to improve the accuracy of the values contained in the recommendations. Full article

Pseudothiohydantoin derivatives have a wide range of biological activities and are widely used in the development of new pharmaceuticals. Lipophilicity is a basic, but very important parameter in the design of potential drugs, as it determines solubility in lipids, nonpolar solvents, and makes it possible to predict the ADME profile. The aim of this study was to evaluate the lipophilicity of 28 pseudothiohydantoin derivatives showing the inhibition of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) using chromatographic methods. Experimentally, lipophilicity was determined by reverse phase thin layer chromatography (RP-TLC) and reverse phase high-performance liquid chromatography (RP-HPLC). In both methods, methanol was used as the organic modifier of the mobile phase. For each 2-aminothiazol-4(5H)-one derivative, a relationship was observed between the structure of the compound and the values of the lipophilicity parameters (log k_w, R_M0). Experimental lipophilicity values were compared with computer calculated partition coefficient (logP) values. A total of 27 of the 28 tested compounds had a lipophilicity value < 5, which therefore met the condition of Lipinski’s rule. In addition, the in silico ADME assay showed favorable absorption, distribution, metabolism, and excretion parameters for most of the pseudothiohydantoin derivatives tested. The study of lipophilicity and the ADME analysis indicate that the tested compounds are good potential drug candidates. Full article

This research was carried out in a selection stand of beech and fir, where logging was performed with chainsaws of different powers. Two chainsaws of 3.9 kW were used for work on one area, while on the other one the applied tools were a combination of a smaller and a larger saw (2.5 kW and 3.9 kW). After logging, the consumption of energy products (fuel (gasoline and motor oil mix ratio 50:1) and chainsaw oil) was measured for each individual chainsaw by the method of refueling. It was found that the power of the chainsaw, i.e., the combination of chainsaws of different powers, significantly influences the consumption of energy products in a beech–fir mixed stand. By using a combination of one larger and one smaller chainsaw instead of two larger chainsaws, savings of about 26% for fuel and 24% for oil were achieved. The prediction analysis found that by using two chainsaws (of lower and higher power) instead of two higher power chainsaws (currently common mode of work) in beech stands for an estimated volume of about 1 million m³ year⁻¹, the savings could be about 54,000 L of fuel and about 19,000 L of oil. In monetary value, this is a saving of about EUR 120,000 year⁻¹, i.e., of about 2,500,000 MJ year⁻¹ of energy. Full article

The BCF (bioconcentration factor) of solutes in aquatic organisms is an important parameter because many undesired chemicals enter the ecosystem and affect the wildlife. Chromatographic retention factor log k_w^IAM obtained from immobilized artificial membrane (IAM) HPLC chromatography with buffered, aqueous mobile phases and calculated molecular descriptors obtained for a group of 120 structurally unrelated compounds were used to generate useful models of log BCF. It was established that log k_w^IAM obtained in the conditions described in this study is not sufficient as a sole predictor of bioconcentration. Simple, potentially useful models based on log k_w^IAM and a selection of readily available, calculated descriptors and accounting for over 88% of total variability were generated using multiple linear regression (MLR), partial least squares (PLS) regression and artificial neural networks (ANN). The models proposed in the study were tested on an external group of 120 compounds and on a group of 40 compounds with known experimental log BCF values. It was established that a relatively simple MLR model containing four independent variables leads to satisfying BCF predictions and is more intuitive than PLS or ANN models. Full article

In this study, a new device was used to inactivate G. stearothermophilus spores in ready-to-eat (RTE) poached spicy pork slices (PSPS) applying radio frequency (RF) energy (27.12 MHz, 6 kW) and superheated water (SW) simultaneously. The cold spot in the PSPS sample was determined. The effects of electrode gap and SW temperature on heating rate, spore inactivation, physiochemical properties (water loss, texture, and oxidation), sensory properties, and SEM of samples were investigated. The cold spot lies in the geometric center of the soup. The heating rate increased with increasing electrode gap and hit a peak under 190 mm. Radio frequency combined superheated water (RFSW) sterilization greatly decreased the come-up time (CUT) compared with SW sterilization, and a 5 log reduction in G. stearothermophilus spores was achieved. RFSW sterilization under 170 mm electrode gap reduced the water loss, thermal damage of texture, oxidation, and tissues and cells of the sample, and kept a better sensory evaluation. RFSW sterilization has great potential in solid or semisolid food processing engineering. Full article

α-Klotho (Klotho) is an antiaging hormone with anti-inflammatory and antioxidative properties. Some studies suggest that Klotho increases in response to enhanced oxidative damage and inflammation. Alcoholism is a proinflammatory condition. The aim of this study was to analyze the relationship between Klotho and the serum levels of the inflammatory markers in alcoholic liver disease and to assess its prognostic value. We included 184 alcoholics and 35 age- and sex-matched controls. We determined the serum levels of Klotho, the tumor necrosis factor (TNF)-α, interleukin (IL)-6, IL-8, and malondialdehyde (MDA), and routine laboratory variables. Patients were followed-up with during 16 ± 18 months; 67 patients died. Klotho levels were higher among cirrhotics (with KW = 37.00 and p < 0.001) and were related to the Child–Pugh score (with KW = 15.96 and p < 0.001) and to the TNF-α (ρ = 0.28; p < 0.001) and MDA (ρ = 0.21; p = 0.006). The child’s groups were associated with mortality, both in the univariate (with the log-rank = 13.56, p = 0.001, Breslow = 12.33, and p = 0.002) and multivariate (with β = 0.43, p = 0.02, and OR = 1.53 (1.07–2.15)) analyses, also introducing Klotho and the TNF-α as dichotomic variables. However, the independent prognostic value of the Child’s groups was displaced by Klotho when only cirrhotics were considered; Klotho, over the median (574.4 pg/mL), was associated with higher mortality (with p = 0.04 and OR = 2.68 (1.06–6.84)). We conclude that Klotho is increased in liver cirrhosis. It is directly related to TNF-α, MDA, and to mortality in cirrhotics. Full article