Three New Acrylic Acid Derivatives from Achillea mellifolium as Potential Inhibitors of Urease from Jack Bean and α-Glucosidase from Saccharomyces cerevisiae

(1) Background: Achillea mellifolium belongs to a highly reputed family of medicinal plants, with plant extract being used as medicine in indigenous system. However, limited data is available regarding the exploitation of the medicinal potential of isolated pure compounds from this family; (2) Methods: A whole plant extract was partitioned into fractions and on the basis of biological activity, an ethyl acetate fraction was selected for isolation of pure compounds. Isolated compounds were characterized using different spectroscopic techniques. The compounds isolated from this study were tested for their medicinal potential using in-vitro enzyme assay, coupled with in-silico studies; (3) Results: Three new acrylic acid derivatives (1–3) have been isolated from the ethyl acetate fraction of Achillea mellifolium. The characterization of these compounds (1–3) was carried out using UV/Vis, FT-IR, 1D and 2D-NMR spectroscopy (¹H-NMR, ¹³C-NMR, HMBC, NOESY) and mass spectrometry. These acrylic acid derivatives were further evaluated for their enzyme inhibition potential against urease from jack bean and α glucosidase from Saccharomyces cerevisiae, using both in-silico and in-vitro approaches. In-vitro studies showed that compound 3 has the highest inhibition against urease enzyme (IC₅₀ =10.46 ± 0.03 μΜ), followed by compound 1 and compound 2 with percent inhibition and IC₅₀ value of 16.87 ± 0.02 c and 13.71 ± 0.07 μΜ, respectively, compared to the standard (thiourea-IC₅₀ = 21.5 ± 0.01 μΜ). The investigated IC₅₀ value of compound 3 against the urease enzyme is two times lower compared to thiourea, suggesting that this compound is twice as active compared to the standard drug. On the other hand, all three compounds (1–3) revealed mild inhibition potential against α-glucosidase. In-silico molecular docking studies, in combination with MD simulations and free energy, calculations were also performed to rationalize their time evolved mode of interaction inside the active pocket. Binding energies were computed using a MMPBSA approach, and the role of individual residues to overall binding of the inhibitors inside the active pockets were also computed; (4) Conclusions: Together, these studies confirm the inhibitory potential of isolated acrylic acid derivatives against both urease and α-glucosidase enzymes; however, their inhibition potential is better for urease enzyme even when compared to the standard.     

Non-Destructive Analysis of Chlorpheniramine Maleate Tablets and Granules by Chemometrics-Assisted Attenuated Total Reflectance Infrared Spectroscopy

Non-destructive analysis of chlorpheniramine maleate (CPM), pharmaceutical tablets, and granules was conducted by chemometrics-assisted attenuated total reflectance infrared spectroscopy (ATR-IR). For tablets, an optimum PLSR model with eight latent factors was obtained from area-normalized and standard normal variate (SNV) pretreated ATR-IR spectral data with correlation coefficients (R²) of calibration and cross-validation of 0.9716 and 0.9602, respectively. The model capability for the 42 test set samples was proven with R² between the reference and model prediction values of 0.9632, and a root-mean-square error of prediction (RMSEP) of 1.7786. The successive PLSR model for granules was constructed from SNV and first derivative pretreated ATR-IR spectral data with two latent factors and correlation coefficients (R²) of calibration and cross-validation of 0.9577 and 0.9450, respectively.     

The Kinetics of Formation of Microporous Polytriazine in Diphenyl Sulfone

This study highlights the value of nonisothermal kinetic methods in selecting temperature conditions for the isothermal preparation of microporous polymeric materials. A dicyanate ester is synthesized and the kinetics of its polymerization in diphenyl sulfone are studied by calorimetry under nonisothermal conditions. The kinetics are analyzed by a model-based approach, using the Kamal model, as well as by a model-free approach, using an advanced isoconversional method. Both approaches correctly predict the time to completion of polymerization at a given temperature. The material prepared independently at the predicted temperature is characterized by electron microscopy and CO₂ adsorption measurements and is confirmed to possess a microporous structure with a multimodal distribution of micropores with two major maxima at ~0.5 and 0.8 nm.     

A New Entropy Function to Analyze Isentropic Processes of Ideal Gases with Variable Specific Heats

A new entropy function s⁺ is defined in terms of the existing entropy function s° and temperature as s⁺ = s° − R lnT to facilitate the analysis of isentropic processes of ideal gases with variable specific heats. The function s⁺ also makes it possible to calculate the entropy changes of ideal gases during processes when volume information is available instead of pressure information and the variation of specific heats with temperature is to be accounted for. The introduction of the function s⁺ eliminates the need to use the dimensionless isentropic functions relative pressure P_r and relative specific volume v_r of ideal gases and to tabulate their values. The P_r and v_r data are often confused with pressure and specific volume, with an adverse effect on the study of the second law of thermodynamics. The new s⁺ function nicely complements the existing s° function in entropy change calculations: the former is conveniently used when volume information is given while the latter is used when pressure information is available. Therefore, the introduction of the new entropy function s⁺ is expected to make a significant contribution to the thermodynamics education and research by streamlining entropy analysis of ideal gases.     

Numerical Study on Entropy Generation of the Multi-Stage Centrifugal Pump

The energy loss of the multi-stage centrifugal pump was investigated by numerical analysis using the entropy generation method with the RNG k-ε turbulence model. Entropy generation due to time-averaged motion and velocity fluctuation was mainly considered. It was found that the entropy generation of guide vanes and impellers account for 71.2% and 23.3% of the total entropy generation under the designed flow condition. The guide vanes are the main hydraulic loss domains and their entropy generation is about 9 W/K, followed by impellers. There are vortices at the tongue of the guide vane inlet as well as flow separations in the impellers, which lead to entropy generation. The fluid impacts the outer surface of the guide vanes, resulting in the increase in entropy generation. There are refluxes near the guide vane tongues which also increase the entropy generation of this part. The entropy generation distribution of the guide vanes and impellers was investigated, which found that the positive guide vane has more entropy generation compared with the reverse guide. The entropy generation of the blade suction surface is higher compared with the pressure surface. This study indicated that the entropy generation method has distinct advantages in the assessment of hydraulic loss.     

Cupressus sempervirens Essential Oil: Exploring the Antibacterial Multitarget Mechanisms,Chemcomputational Toxicity Prediction,and Safety Assessment in Zebrafish Embryos

Nowadays, increasing interest has recently been given to the exploration of new food preservatives to avoid foodborne outbreaks or food spoilage. Likewise, new compounds that substitute the commonly used synthetic food preservatives are required to restrain the rising problem of microbial resistance. Accordingly, the present study was conducted to examine the chemical composition and the mechanism(s) of action of the Cupressus sempervirens essential oil (CSEO) against Salmonella enterica Typhimuriumand Staphyloccocus aureus. The gas chromatography analysis revealed α-pinene (38.47%) and δ-3-carene (25.14%) are the major components of the CSEO. By using computational methods, such as quantitative structure–activity relationship (QSAR), we revealed that many CSEO components had no toxic effects. Moreover, findings indicated that α-pinene, δ-3-carene and borneol, a minor compound of CSEO, could inhibit the AcrB-TolC and MepR efflux pump activity of S. enterica Typhimurium and S. aureus, respectively. In addition, our molecular docking predictions indicated the high affinity of these three compounds with active sites of bacterial DNA and RNA polymerases, pointing to plausible impairments of the pathogenic bacteria cell replication processes. As well, the safety profile was developed through the zebrafish model. The in vivo toxicological evaluation of (CSEO) exhibited a concentration-dependent manner, with a lethal concentration (LC₅₀) equal to 6.6 µg/mL.     

基于溶液温度差谱分析的ATR-FTIR原位测量方法

作为一种原位、快速、无损坏的中红外光谱分析技术,ATR-FTIR已在很多工程领域得到越来越多的应用,尤其是针对结晶过程溶液浓度的原位实时测量。水是一种常用的结晶溶剂,在中红外波段具有强吸收峰,并且在不同温度下具有光谱吸收差异性,因而不能忽略溶剂水和温度对溶液浓度的中红外光谱测量带来的影响。以朗伯-比尔定律为基础,提出采用溶液光谱减去相应温度下的溶剂光谱的方法,从而能准确地测量溶液浓度。以L-谷氨酸溶液结晶过程为例,对L-谷氨酸水溶液的原始光谱数据、溶液光谱扣除常温(25℃)溶剂水的光谱数据以及溶液光谱对应温度扣除溶剂水的光谱数据分别进行建模。结果表明,提出的对应温度差谱法能有效消除溶剂水峰对溶质光谱测量的干扰,明显地降低了溶液浓度光谱标定模型的预测误差。该方法对提高原位ATR-FTIR光谱检测精度的实际应用具有一定的参考价值。     

强激光远场焦斑重构算法研究

通过CCD图像采集单元结合传统的列阵相机测量高功率固体激光器的远场焦斑分布,采用图像处理技术的边缘算子提取焦斑的几何中心,提出通过几何中心对心的焦斑嵌套重构算法,解决了光斑饱和时的对心难题,实现了快捷准确测量激光焦斑,为激光器的实时控制提供参考数据。     

Experimental Study of Oil Deposition Through a Flow Loop

In this article, the effect of temperature, pressure, and flow rate on deposition rate has been investigated by using chemical analysis method for calculating the deposit thickness and comparing to heat transfer and pressure drop methods. To do so, an experimental high pressure flow loop setup was designed and constructed to conduct various experiments. Caliper readings at the end of each test showed the chemical analysis method in comparison to the heat transfer and pressure drop methods is superior for deposit thickness calculation.