Predictive ADMET study of rhodanine-3-acetic acid chalcone derivatives

Considered one of the chronic diseases in a global state of emergency, diabetes mellitus (DM) may cover an area of 629 million people affected by 2045. The main route of hyperglycemia in the human body is associated with the action of the enzyme aldose reductase on glucose molecules, resulting in the accumulation of sorbitol in blood and tissue cells. Thus, the present study is a high-throughput virtual screening (HTS) of the various molecular datasets available online, as well as an investigation of the pharmacokinetic properties of absorption, distribution, metabolism, excretion, and toxicity (ADMET) and enzyme inhibition aldose reductase from a series of derivatives of rhodanine-3-acetic acid chalcones (D1-8). Four derivatives (D1-4) showed greater oral bioavailability, as they are anions of low relative polarity, showing better viability to interact with the aldose reductase target with a low toxic response to the host.     

Development and validation of capillary zone electrophoresis and high-performance liquid chromatography methods for the determination of oral anticoagulant edoxaban in pharmaceutical tablets

The incidence of thrombotic complications in SARS-CoV-2 infections has become a global concern; thus, anticoagulants are an integral part of the treatment. Edoxaban (EDX) is an oral anticoagulant suitable for pharmacologic thromboprophylaxis. Herein, two novel analytical methods for EDX determination in tablets are developed and validated using capillary zone electrophoresis (CZE) and high-performance liquid chromatography (HPLC). Operating conditions such as the electrolyte's concentration and pH value, injection time, volume, and the capillary temperature, were optimized. The methods were successfully validated by establishing the linearity, intra- and inter-day precisions (relative standard deviation [%]), accuracy, and robustness. Adequate separation of excipients and degradation products of EDX generated by stress degradation conditions demonstrated the stability-indicating capability of the methods. The analytical procedures were linear in the range of 25–125 µg/ml (r > 0.999), with the limits of detection and quantification of 3.26 and 10.87 µg/ml for CZE and 0.740 and 2.78 µg/ml for HPLC. Although both methodologies are suitable for determining EDX in tablets, CZE provides a greener alternative due to low-cost analysis using less organic solvents and minimizing waste generation.     

Microporous Framework (Nb,Fe)-Silicate with Much Potential to Remove Rare-Earth Elements from Waters

Nanoparticles of a new small-pore metal silicate formulated as Na_2.9(Nb_1.55Fe_0.45)Si₂O₁₀ ⋅ xH₂O and exhibiting the structure of previously reported Rb₂(Nb₂O₄)(Si₂O₆) ⋅ H₂O have been synthesized under mild hydrothermal conditions. Replacement of the bulky Rb⁺ by smaller Na⁺ ions was accomplished by stabilizing the framework structure via partial occupancy of the Nb⁵⁺ sites by Fe³⁺ ions. Exploratory ion-exchange assays evidence the considerable potential of this new silicate to remove rare-earth elements from aqueous solutions.     

Tucumã (Astrocaryum vulgare) fat: an Amazonian material as a pharmaceutical input for lipid nanoparticle production

Journal of Thermal Analysis and Calorimetry - Native Amazon palm trees have been target of research and product development especially because of their oil and fat. Tucumã-do-Pará...     

Autoduality for treelike curves with planar singularities

Let C be a treelike curve, that is, a reduced curve whose irreducible components meet transversally at disconnecting points ofC. AssumeC has planar singularities. In this note we prove an Autoduality Theorem for C. More precisely, in [6] a natural Abel map A: C → $\bar J$ to a certain compactification $\bar J$ of the generalized Jacobian of C has been constructed. In this note we prove that the pullback map $A^* :Pic^0 (\bar J) \to Pic^0 (C)$ is an isomorphism.     

Evaluation of the feasibility of the electronic tongue as a rapid analytical tool for wine age prediction and quantification of the organic acids and phenolic compounds. The case-study of Madeira wine

A set of fourteen Madeira wines comprising wines produced from four Vitis vinifera L. varieties (Bual, Malvasia, Verdelho and Tinta Negra Mole) that were 3, 6, 10 and 17 years old was analysed using HPLC and an electronic tongue (ET) multisensor system. Concentrations of 24 organic acids, phenolic and furanic compounds were determined by HPLC. The ET consisting of 26 potentiometric chemical sensors with plasticized PVC and chalcogenide glass membranes was used. Significance of the effects of age and variety on the ET response and wine composition with respect to the organic acids, phenolics and furanic derivatives were evaluated using ANOVA—Simultaneous Component Analysis (ASCA). Significance of the effects was estimated using a permutation test (1000 permutations). It was found that effects of age, grape variety and their interaction were significant for the HPLC data set and only the effect of age was significant for the ET data. Calibration models of the HPLC and ET data with respect to the wine age and of the ET data with respect to the concentration of the organic acids and phenolics were calculated using PLS1 regression. Models were validated using cross-validation. It was possible to predict wine age from HPLC and ET data with the accuracy in cross-validation of 2.6 and 1.8 years respectively. The ET was capable of detecting the following components (mean relative error in cross-validation is shown in the parentheses): tartaric (8%), citric (5%), formic (12%), protocatehuic (5%), vanillic (18%) and sinapic (14%) acids, catechin (6%), vanillin (12%) and trans-resveratrol (5%). The ET capability of predicting Madeira wine age with good accuracy (1.8 years) as well as quantify of some organic acids and phenolic compounds was demonstrated.