Coumarin derivative-functionalized nanoporous silica as an on-off fluorescent sensor for detecting Fe and Hg ions: a circuit logic gate.

A highly efficient fluorescent sensor (S-DAC) was easily created by functionalizing the SBA-15 surface with N-(2-Aminoethyl)-3-Aminopropyltrimethoxysilane followed by the covalent attachment of 7-diethylamino 3-acetyl coumarin (DAC). This chemosensor (S-DAC) demonstrates selective and sensitive recognition of Fe and Hg in water-based solutions, with detection limits of 0.28 × 10 M and 0.

The selective extraction of dietary polyamines from chicken breast using the application of a lab-on-a-chip electromembrane and dispersive liquid-liquid microextraction followed by gas chromatography-mass spectrometry.

Excessive dietary polyamines (PAs), including putrescine (PUT), spermine (SPM), and spermidine (SPD), have become a worldwide concern due to their carcinogenicity and reduced shelf life. A modern miniaturized on-chip electromembrane extraction (EME) has been applied to extract these compounds from chicken breast samples. This method is based fundamentally on ionic compounds' electrostatic attraction, diffusion, and solubility in the acceptor phase.

Machine learning-enhanced drug testing for simultaneous morphine and methadone detection in urinary biofluids.

The simultaneous identification of drugs has considerable difficulties due to the intricate interplay of analytes and the interference present in biological matrices. In this study, we introduce an innovative electrochemical sensor that overcomes these hurdles, enabling the precise and simultaneous determination of morphine (MOR), methadone (MET), and uric acid (UA) in urine samples. The sensor harnesses the strategically adapted carbon nanotubes (CNT) modified with graphitic carbon nitride (g-CN) nanosheets to ensure exceptional precision and sensitivity for the targeted analytes.

CFSSynergy: Combining Feature-Based and Similarity-Based Methods for Drug Synergy Prediction.

Drug synergy prediction plays a vital role in cancer treatment. Because experimental approaches are labor-intensive and expensive, computational-based approaches get more attention. There are two types of computational methods for drug synergy prediction: feature-based and similarity-based.

DeepCompoundNet: enhancing compound-protein interaction prediction with multimodal convolutional neural networks.

Virtual screening has emerged as a valuable computational tool for predicting compound-protein interactions, offering a cost-effective and rapid approach to identifying potential candidate drug molecules. Current machine learning-based methods rely on molecular structures and their relationship in the network. The former utilizes information such as amino acid sequences and chemical structures, while the latter leverages interaction network data, such as protein-protein interactions, drug-disease interactions, and protein-disease interactions.

Advancing chirality analysis through enhanced enantiomer characterization and quantification via fast Fourier transform capacitance voltammetry.

The exploration of the chiral configurations of enantiomers represents a highly intriguing realm of scientific inquiry due to the distinct roles played by each enantiomer (D and L) in chemical reactions and their practical utilities. This study introduces a pioneering analytical methodology, termed fast Fourier transform capacitance voltammetry (FFT-CPV), in conjunction with principal component analysis (PCA), for the identification and quantification of the chiral forms of tartaric acid (TA), serving as a representative model system for materials exhibiting pronounced chiral characteristics. The proposed methodology relies on the principle of chirality, wherein the capacitance signal generated by the adsorption of D-TA and L-TA onto the surface of a platinum electrode (Pt-electrode) in an acidic solution is harnessed.

DeepTraSynergy: drug combinations using multimodal deep learning with transformers.

Motivation: Screening bioactive compounds in cancer cell lines receive more attention. Multidisciplinary drugs or drug combinations have a more effective role in treatments and selectively inhibit the growth of cancer cells.

Results: Hence, we propose a new deep learning-based approach for drug combination synergy prediction called DeepTraSynergy.

Design of ion channel blocking, toxin-like Kunitz inhibitor peptides from the tapeworm, Echinococcus granulosus, with potential anti-cancer activity.

Over-expression of K+ channels has been reported in human cancers and is associated with the poor prognosis of several malignancies. EAG1, a particular potassium ion channel, is widely expressed in the brain but poorly expressed in other normal tissues. Kunitz proteins are dominant in metazoan including the dog tapeworm, Echinococcus granulosus.

Gradient Heating Epitaxial Growth Gives Well Lattice-Matched Mo C-Mo N Heterointerfaces that Boost Both Electrocatalytic Hydrogen Evolution and Water Vapor Splitting.

An optimized approach to producing lattice-matched heterointerfaces for electrocatalytic hydrogen evolution has not yet been reported. Herein, we present the synthesis of lattice-matched Mo C-Mo N heterostructures using a gradient heating epitaxial growth method. The well lattice-matched heterointerface of Mo C-Mo N generates near-zero hydrogen-adsorption free energy and facilitates water dissociation in acid and alkaline media.

Ultrasound-assisted synthesis of europium doped BPO nanoparticles; a new approach for Zn (aq) detection.

In this work, europium ion was doped into boron phosphate nanoparticles (BPO) using an ultrasonic method followed by the calcination process. The nanoparticles were characterized by various techniques such as X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), photoluminescence spectroscopy, transmission electron microscopy (TEM), and Fourier-transform infrared spectroscopy (FT-IR), Raman spectroscopy, and scanning electron microscopy (SEM). Doping of europium ion into the BPO host crystal was proved by cell volume calculation from XRD patterns, the shift in Raman spectra, and photoluminescence properties.

Spiroindeno-pyridineindoles (SIPIs) as new visible colorimetric pH indicators.

Some new, highly selective, and sensitive colorimetric pH indicators, spiro[4H-indeno-[1,2-b]pyridine-4,3'-[3H]indoles] (SIPIs) in aqueous solution were developed. SIPIs were synthesized via a one-pot four-component condensation of isatin derivatives, β-diketones 1,3-indandione, and ammonium acetate using FSi-PrNH-BuSOH as a nanocatalyst in EtOH. According to the experimental evaluations, it was found that SIPI derivatives are pH indicators for naked-eye detection of OH- ion with intense color changes from orange to purple in the pH range of 10.

Enhanced visible-light-driven photocatalysis of in-situ reduced of bismuth on BiOCl nanosheets and montmorillonite loading: Synergistic effect and mechanism insight.

Various improvement strategies have been developed to enhance the visible light photocatalytic properties of materials. In these enhancement strategies, bismuth, a non-noble metal-based plasma metal, is deposited on the surface of the photocatalyst, which can improve the visible light response and photocatalytic performance of the photocatalyst. Herein, we constructed montmorillonite loaded BiOCl nanosheets with in situ reduced bismuth by one-step hydrothermal method.

Simultaneous electrochemical determination of morphine and methadone by using CMK-5 mesoporous carbon and multivariate calibration.

For the first time, a sensitive electrochemical sensor using a glassy carbon electrode modified with CMK-5 Ordered mesoporous carbon was fabricated for simultaneous analysis of morphine and methadone. Modern electrochemical FFT-SWV techniques and partial least-squares as a multivariable analysis were used in this method. CMK-5 nanostructures were characterized by field emission scanning electron microscopy, transmission electron microscopy, X-ray diffraction analysis, and Raman spectroscopy.

Simultaneous Determination of Adulterants in Dietary Food Supplements Using Multivariate Data Analysis after Preconcentration with Novel Nanosorbents and Chromatographic Measurement.

Background: The increasing popularity of dietary supplements and, consequently, related adulteration emphasizes the rising need to examine the association of food supplements with fraud. Intentional or unintentional fraud in food supplements by hazardous chemicals compounds is a problem that many countries are struggling with. Much effort have been made to effectively and reliably control the quality of food supplements.

A novel fluorescence sensor based on a tripodal carboxylic acid for detection and measurement of Cu in tomato: Experimental and computational studies.

A tripod organic compound, (4,4',4''-[1,3,5-Triazine-2,4,6-triyltris(oxy)] tribenzoic acid, TCPT), with donor triazine core and multiple fluorophore carboxylic motives, was prepared as an efficient ligand with high emission properties. The TCPT fluorescence emission properties as a chemical sensor were studied (λ = 370 nm) upon the addition of an appropriately diverse set of metal cations. The obtained results revealed the highly selective and efficient role of Cu in quenching of TCPT, even with relevant interfering metal ions.

Pomegranate Punica granatum peel waste as a naked-eye natural colorimetric sensor for the detection and determination of Fe and I ions in water.

The utilization of renewable and abundant agricultural waste such as Pomegranate (Punica granatum L.) peel extract has been developed wherein a simple extraction of dried peel in water offered a natural sensor; ensuing yellowish solution comprising phenolic compounds reacted explicitly to detect Fe and I solutions by naked-eye. The UV-Vis absorption spectrum of the resulting extracted mixture was drastically changed toward the longer wavelengths only after the addition of the Fe and I while there was no discernible spectral change due to the addition of a broad range of other common cations and anions.

A theoretical and experimental study of polyaniline/GCE and DNA G-quadruplex conformation as an impedimetric biosensor for the determination of potassium ions.

An electrochemical aptasensor has been developed to determine K using electrochemical impedance spectroscopy. The polyaniline (PANI) coating was first electrodeposited on a GCE. Then, the potassium-selective aptamer [G(TAG)] was adsorbed through an electrostatic force between PANI and aptamer.

A new fluorescence probe for detection of Cu in blood samples: Circuit logic gate.

A Fluorescence probe was designed based on 8-hydroxyquinoline chitosan silica precursor (HQCS) for selective detection of Al, Cu. The HQCS has no observable fluorescence signal, but after the addition of Al, a huge fluorescence signal appeared, and the selective quenching was absorbed after the addition of Cu. The effect of other different cations, including Cu, Mg, Ca, Pb, Zn, Hg, Ag, Fe and K was studied.

Multicomponent Synthesis and Investigations Fluorescence Activity of Chromenone-Pyrazole Compounds.

A synthetic method is described to produce some chromenone-pyrazole derivatives through a one-pot multicomponent reaction using SrFeO as a magnetic catalyst. This method provides quite a few merits, including the use of an effective and easy separable nanocatalyst, high yields of products, short reaction time, and easy work-up. Two of the products showed fluorescence properties, which have detected mercury ions without any interference with other ions.

Visible-NIR light-responsive 0D/2D CQDs/SbWO nanosheets with enhanced photocatalytic degradation performance of RhB: Unveiling the dual roles of CQDs and mechanism study.

Environmental pollution caused by dye wastewater discharge has attracted much attention in the past decades. Developing photocatalysts with high solar energy utilization efficiency for the treatment of dye wastewater is one of the most promising methods to address afore-mentioned environmental problem. Herein, novel Vis-NIR (visible to near-infrared) light-responsive carbon quantum dots modified SbWO (CQDs/SbWO) nanosheets with remarkably enhanced photocatalytic degradation performance of Rhodamine B (RhB) aqueous solution were successfully synthesized.

Orthogonality constrained inverse regression to improve model selectivity and analyte predictions from vibrational spectroscopic measurements.

In analytical chemistry spectroscopy is attractive for high-throughput quantification, which often relies on inverse regression, like partial least squares regression. Due to a multivariate nature of spectroscopic measurements an analyte can be quantified in presence of interferences. However, if the model is not fully selective against interferences, analyte predictions may be biased.

Design, synthesis, biological evaluation, and molecular modeling studies of pyrazole-benzofuran hybrids as new α-glucosidase inhibitor.

In this work, new derivatives of biphenyl pyrazole-benzofuran hybrids were designed, synthesized and evaluated in vitro through enzymatic assay for inhibitory effect against α-glucosidase activity. Newly identified inhibitors were found to be four to eighteen folds more active with IC values in the range of 40.6 ± 0.

An On-off Supramolecular Fluorescence Switch for Detection of Pb Ions and Vitamin C.

β-cyclodextrin-hydroxyquinoline functionalized graphene oxide (GO-CD-HQ) was facilely fabricated to monitor and quantitatively analyze cations in aqueous media. The optical probe was notably selective enhanced toward Pb ions over the other tested ions like Cu, Hg, Ca, Na, K, Zn, Fe, Fe, Ag, Mg, and Cd at 468 nm as an emission wavelength. The probe was shown the best performance in pH value, 5, and optimum time 1 min.

Molecular dynamics simulation, 3D-pharmacophore and scaffold hopping analysis in the design of multi-target drugs to inhibit potential targets of COVID-19.

SARS-CoV-2 has posed serious threat to the health and has inflicted huge costs in the world. Discovering potent compounds is a critical step to inhibit coronavirus. 3CL and RdRp are the most conserved targets associated with COVID-19.

In vitro and in silico pharmaceutical activities of the methylated cyclic pentapeptide, persipeptides.

Aims: The persipeptides were recognized as a promising source of multiple pharmaceutical activities which were revealed following structure-activity prediction and examination in experimental analysis.

Methods And Results: The profile of toxicity, antioxidant, anti-inflammatory, anti-diabetic and anti-ageing activity of persipeptides and the crude extract were evaluated experimentally. The pure Persipeptide A and B revealed a moderate xanthine oxidase inhibition activity at the concentration of 10 µg/ml.