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.     

Preparation and characterization of Ca1 − x Ce x MnO3 perovskite electrodes

The electrochemical properties of Ca_1 − x Ce _x MnO₃ perovskite-type oxide electrode have been investigated by cyclic voltammetry in Na₂SO₄ aqueous solutions with pH 14. The structural and morphological characterizations have also been investigated and the information used to interpret the electrochemical behavior. An estimation of the electrode’s capacitance and roughness factor has been obtained by means of cyclic voltammetry. The specific capacitance and consequently the roughness factor values are affected by the presence of Ce ions in the oxide. These findings are in agreement with the increase of the oxide-specific surface area by the introduction of Ce ion. The open-circuit potential and the voltammetric patterns are dependent on the presence of Ce ion in the electrodes and support that the surface electrochemistry of the perovskite oxide electrodes is governed by the Mn⁴⁺–Mn³⁺ redox couple.     

Decay rates for the magneto-micropolar system in $$\varvec{L^2(}\pmb {\mathbb {R}}^{\varvec{n)}}$$

In this paper, the large time decay of the magneto-micropolar fluid equations on \(\mathbb {R}^n\) (\( n=2,3\)) is studied. We show, for Leray global solutions, that \( \Vert ({\varvec{u}},{\varvec{w}},{\varvec{b}})(\cdot ,t) \Vert _{{L^2(\mathbb {R}^n)}} \rightarrow 0 \) as \(t \rightarrow \infty \) with arbitrary initial data in \( L^2(\mathbb {R}^n)\). When the vortex viscosity is present, we obtain a (faster) decay for the micro-rotational field: \( \Vert {\varvec{w}}(\cdot ,t) \Vert _{{L^2(\mathbb {R}^n)}} = o(t^{-1/2})\). Some related results are also included.     

Cycloaddition of trifluoromethyl azafulvenium methides: synthesis of new trifluoromethylpyrrole-annulated derivatives

The chemistry of trifluoromethyl azafulvenium methides was explored leading to a new route to trifluoromethylpyrrole-annulated systems. The first evidence of azafulvenium methides acting as 1,3-dipoles is reported. These azafulvenium methides showed site selectivity in the reaction with strong electron-deficient dipolarophiles leading exclusively to 1,3-cycloadducts. In the cycloaddition with less-activated dipolarophiles 1,7-cycloadducts resulting from [8π+2π] cycloaddition are also formed. FMO analysis of the cycloaddition reactions allowed the rationalization of the observed selectivity.     

Immobilization of Naringinase in PVA–Alginate Matrix Using an Innovative Technique

A synthetic polymer, polyvinyl alcohol (PVA), a cheap and nontoxic synthetic polymer to organism, has been ascribed for biocatalyst immobilization. In this work PVA–alginate beads were developed with thermal, mechanical, and chemical stability to high temperatures (<80 °C). The combination of alginate and bead treatment with sodium sulfate not only prevented agglomeration but produced beads of high gel strength and conferred enzyme protection from inactivation by boric acid. Naringinase from Penicillium decumbens was immobilized in PVA (10%)–alginate beads with three different sizes (1–3 mm), at three different alginate concentrations (0.2–1.0%), and these features were investigated in terms of swelling ratio within the beads, enzyme activity, and immobilization yield during hydrolysis of naringin. The pH and temperature optimum were 4.0 and 70 °C for the PVA–alginate-immobilized naringinase. The highest naringinase activity yield in PVA (10%)–alginate (1%) beads of 2 mm was 80%, at pH 4.0 and 70 °C. The Michaelis constant (K _Mapp) and the maximum reaction velocity (V _maxapp) were evaluated for both free (K _Mapp = 0.233 mM; V _maxapp = 0.13 mM min⁻¹) and immobilized naringinase (K _Mapp = 0.349 mM; V _maxapp = 0.08 mM min⁻¹). The residual activity of the immobilized enzyme was followed in eight consecutive batch runs with a retention activity of 70%. After 6 weeks, upon storage in acetate buffer pH 4 at 4 °C, the immobilized biocatalyst retained 90% of the initial activity. These promising results are illustrative of the potential of this immobilization strategy for the system evaluated and suggest that its application may be effectively performed for the entrapment of other biocatalysts.     

Accuracy and fairness trade-offs in machine learning: a stochastic multi-objective approach

Computational Management Science - In the application of machine learning to real-life decision-making systems, e.g., credit scoring and criminal justice, the prediction outcomes might discriminate...     

Development of a Novel Molecularly Imprinted Polyvinylimidazole/Functionalized Carbon Black Nanocomposite-based Paste Electrode for Electrochemical Sensing of Imazethapyr in Rice Samples

This paper reports the development of a simple electroanalytical method for imazethapyr (IMT) determination in rice samples based on molecularly imprinted polymer and functionalized carbon black paste electrode (MIP-fCBPE). Carbon black (CB) was functionalized by the insertion of oxygenated functional groups upon acid treatment with HNO₃ and H₂SO₄. The functionalized carbon black (fCB) presented higher performance for IMT determination than the CB without functionalization. The insertion of molecularly imprinted polyvinylimidazole (MIP-VN) in the fCBPE promoted a significant increase in the cathodic peak current even at low proportions (7.5 % w/w) due to the specific binding sites for IMT recognition. For IMT determination, DPV parameters were optimized by the Doehlert matrix applying 0.1 V for 60 s as pre-treatment in acetate buffer solution (pH 3.0) as supporting electrolyte. The proposed method showed low limit of detection (0.03 μmol L⁻¹), a wide linear range (0.10–70.00 μmol L⁻¹), and good precision in terms of repeatability of intraday measures (RSD%=3.6). The method was applied in rice samples after microwave-assisted extraction of IMT and the accuracy of the method was evaluated by addition/recovery assays (96.3–105.7 %), being statistically attested using HPLC-DAD as reference technique.     

Chemoenzymatic synthesis of natural products using plant biocatalysts

Many small-molecule chemicals from plants display extraordinarily complex structures and potent bioactivities with significant pharmacological and industrial implications. While the medicinal and economic relevance of plants' bioactive compounds is widely recognized, their industrial-scale chemical synthesis for distribution and development of new derivatives is hampered by challenges associated with their structural complexity. Extraction from the native plants is usually not viable due to the chemicals' low natural abundance, and the plants’ sub-optimal growing conditions due to climate change and the destruction of natural habitats. All of these challenges ultimately highlight the need to expand the (bio)chemical toolbox with strategies that support continuous discovery and sustainable production of relevant chemicals. This article highlights some of the most recent discoveries of plant-derived biocatalysts and how they pave the way for more sustainable and greener approaches to produce chemicals with unmatched complexity and applications.     

Quantum chemical studies,vibrational analysis,molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules

Structural Chemistry - Diterpenes are a class of secondary metabolites that attract much attention due to the numerous biological activities presented, such as antimicrobial, antiviral,...     

Proton conductive membranes of sulfonated poly(ether ketone ketone)

Poly(ether ketone ketone) was sulfonated using fumic sulfuric acid and used for preparation of proton conductive membranes. The sulfonation degree was evaluated by elemental and thermal analysis and the IEC values were determined by titration. The proton conductivity of membranes with sulfonation degrees up to 70% was determined as a function of temperature by impedance spectroscopy. Membranes with sulfonation degree 38–70% were tested in DMFC experiments. Their performance was comparable to Nafion^® with the same pretreatment and clearly better than sulfonated poly(ether ether ketone) membranes with similar functionalization. The methanol crossover was lower than that of Nafion^® in the same conditions.