Crown Ether–Magnesium Ion Complexes: A Reliable Theoretical Estimation of Host–Guest Interaction and Binding Energies in a Solvent

Metal ion detection is of paramount importance for health monitoring. The host should properly accommodate the desired ion and be selective with respect to other potential guests, which makes devising ion sensors a demanding task. Recently (Phys. Chem. Chem. Phys. 2023, 25, 32656), we suggested a procedure for a computational design of crown ethers that can capture magnesium ions. In the present contribution we apply the same approach to search for Mg2+ trap with thiophene units, in accord with proposed hosts for Na+ and K+ ions (Adv. Funct. Mater. 2016, 26, 514). Additionally, we present a procedure based on the combination of Density Functional Theory based Molecular Dynamics and the Interacting Quantum Fragments methodology for determination of host–guest interaction and binding energies in a model with a large number of explicit solvent molecules. The presented strategy could be applied for identification of the right host for an arbitrary guest

Comprehensive analysis of 44 elements in the lung cancer tissues of smokers: A comparative study with control lung tissues

Lung cancer remains one of the leading causes of morbidity and mortality worldwide, yet the baseline status of trace elements in healthy/control lung tissues is largely unresolved, with no comprehensive elemental profile established for lung cancer. This study aimed to characterize baseline concentrations of 44 elements in healthy lung tissues (n = 92) and investigate changes in elemental composition in cancerous lung tissues (n = 92). The second aim was to observe possible differences in elemental concentrations in healthy and cancerous lung tissues based on age and sex. Additionally, this study aimed to identify trace elements potentially involved in lung cancer pathophysiology. Through detailed elemental analysis, this study revealed significant differences between healthy and cancerous lung tissues. Specifically, concentrations of Mn, Co, Ni, Cd, and U were significantly higher in healthy lung tissues, while Cu, Tl, Pb, Rh, Pd, and Bi were significantly higher in cancerous lung tissues. Age-related analysis of the control tissue group showed that healthy lung tissue from older individuals (above 64 years) had lower concentrations of elements Mn, Zn, Be, Al, Sb, Ba, Tl, Ga, Rb, Y, Re, Eu, Tb, Dy, Ho, Er, Yb, La, and Bi than healthy tissues from younger individuals (below 64 years). In cancerous lung tissues, those from females (n = 40) exhibited significantly lower concentrations of Cr, Cu, As, and Pb but higher Pt concentrations than cancerous lung tissues from males (n = 52). Furthermore, in cancerous lung tissues, those from younger patients displayed lower concentrations of As, Sb, and Au compared to equivalent tissues from older individuals. These findings offer valuable insights into the elemental composition of lung cancer tissue, enhancing the understanding of how trace elements could influence lung cancer pathophysiology

Ameliorative Effect of Banana Lectin in TNBS-Induced Colitis in C57BL/6 Mice Relies on the Promotion of Antioxidative Mechanisms in the Colon

Background: The global burden of inflammatory bowel diseases (IBDs), including ulcerative colitis and Crohn’s disease, is constantly rising. As IBDs significantly reduce patients’ quality of life, prevention and efficient treatment of IBDs are of paramount importance. Although the molecular mechanisms underlying IBD pathogenesis are still not completely understood, numerous studies indicate the essential role of oxidative stress in the progression of the diseases. Objective: The aim of this study was to investigate whether prophylactic administration of recombinant banana lectin (rBanLec) could positively affect antioxidative mechanisms in the colon and thus prevent or alleviate the severity of experimental colitis induced in C57BL/6 mice. Methods: The prophylactic potential of rBanLec, a mannose-binding lectin with immunomodulatory properties, was investigated in a model of 2,4,6-trinitrobenzene sulfonic acid (TNBS)-induced colitis in C57BL/6 mice. Mice received rBanLec at various doses (0.1, 1 and 10 μg/mL) before the induction of colitis. The severity of the disease was assessed by weight loss and reduction in colon length, and correlated with histopathological findings, cytokine milieu, and oxidative stress markers in the colon. Results: The obtained results revealed that pretreatment with a low dose of rBanLec (0.1 μg/mL) significantly reduced the severity of TNBS-induced colitis, as indicated by reduced weight loss, less severe histopathological damage, and a favorable anti-inflammatory cytokine milieu (increased IL-10 and TGFβ). In addition, rBanLec pretreatment improved the activity of antioxidant enzymes (SOD, CAT, and GST) and reduced markers of oxidative stress such as nitric oxide levels at the peak of the disease. In contrast, higher doses of rBanLec exacerbated inflammatory responses. Conclusions: Our findings indicate that at low doses rBanLec can alleviate the severity of colitis by modulating oxidative stress and promoting anti-inflammatory cytokine responses, positioning rBanLec as a potential candidate for treating IBDs

Nature’s Arsenal: Uncovering Antibacterial Agents Against Antimicrobial Resistance

Background/Objectives: Antimicrobial resistance (AMR) poses a significant public health threat, leading to increased mortality. The World Health Organization has established a priority list highlighting critical multidrug-resistant (MDR) pathogens that demand urgent research on antimicrobial treatments. Considering this and the fact that new antibiotics are only sporadically approved, natural antibacterial agents have seen a resurgence in interest as potential alternatives to conventional antibiotics and chemotherapeutics. Natural antibacterials, derived from microorganisms, higher fungi, plants, animals, natural minerals, and food sources, offer diverse mechanisms of action against MDR pathogens. Here, we present a comprehensive summary of antibacterial agents from natural sources, including a brief history of their application and highlighting key strategies for using microorganisms (microbiopredators, such as bacteriophages), plant extracts and essential oils, minerals (e.g., silver and copper), as well as compounds of animal origin, such as milk or even venoms. The review also addresses the role of prebiotics, probiotics, and antimicrobial peptides, as well as novel formulations such as nanoparticles. The mechanisms of action of these compounds, such as terpenoids, alkaloids, and phenolic compounds, are explored alongside the challenges for their application, e.g., extraction, formulation, and pharmacokinetics. Conclusions: Future research should focus on developing eco-friendly, sustainable antimicrobial agents and validating their safety and efficacy through clinical trials. Clear regulatory frameworks are essential for integrating these agents into clinical practice. Despite challenges, natural sources offer transformative potential for combating AMR and promoting sustainable health solutions

Enhancing functional properties of fruit juices with highly active xylanase from Aspergillus tubingensis FAT35

BACKGROUND The growing consumer demand for functional fruit juices has emphasized the need for targeted enzyme applications in juice processing. Among these, xylanase has emerged as a critical enzyme for improving the extraction and quality of juices from xylan-rich fruits. However, despite its potential, xylanase remains insufficiently characterized for functional juice production, and further evaluation is necessary. RESULTS In the present study, a screening assay identified Aspergillus tubingensis FAT35 as the most efficient xylanase-producing isolate among a set of fungal strains. Solid-state fermentation using agro-industrial residues was optimized, resulting in high-yield enzyme production: 550 U mL−1, which corresponds to 2333 U g−1. The enzyme exhibited high xylanase activity with negligible pectinase and cellulase side activities. Application of the xylanase to orange and pineapple juices significantly improved juice yield (17% and 3%), sugar content (22% and 39%) and clarity (2% and 22%). Furthermore, treated juices showed enhanced antioxidant and antimicrobial activities. These functional improvements were attributed to the formation of the prebiotic oligosaccharide xylotetraose (X4), indicating added health value. CONCLUSION The optimized xylanase from A. tubingensis FAT35 demonstrates strong potential for use in the fruit juice industry. Its ability to enhance both technological parameters and bioactive properties of juices highlights its role in the development of functional beverages and underscores the importance of further testing and application of xylanases in food biotechnology. © 2025 Society of Chemical Industry

III International Conference on Noncovalent Interactions (ICNI-III)

This virtual collection of Reviews, Concepts and Research Articles in Chemistry Europe journals (Chem. Eur. J., Eur. J. Inorg. Chem., Eur. J. Org. Chem., ChemCatChem, ChemPlusChem and ChemPhysChem) highlights the latest developments in the field of weak interactions. The Collection includes contributions from participants of ICNI-III (17-21 June 2024, Belgrade, Serbia) and from other researchers in this exciting are of research

Izolovanje i karakterizacija imunoglobulina G iz zečijeg seruma

Imunoglobulin G je glikoprotein molekulske mase od 150 kDa i predstavlja najzastupljeniju klasu antitela u krvi sisara i ima važnu funkciju u imunom odgovoru. Dosadašnja istraživanja su se intenzivno bavila optimizacijom metoda za izolovanje IgG, uključujući hromatografske tehnike poput hromatografije sa proteinom A i G, jonoizmenjivačke hromatografije i multimodalne hromatografije. Prema dosadašnjim studijama, razvoj brzih i visoko specifičnih metoda prečišćavanja omogućava efikasnije dobijanje IgG –a za dijagnostičke i terapijske primene. Ipak, izazovi i dalje postoje u pogledu očuvanja stabilnosti i funkcionalnosti molekula tokom procesa izolovanja. Cilj ovog rada bio je prečišćavanje antigen-specifičnog imunoglobulina G (IgG) iz seruma zečeva imunizovanih proteinom kikirikija, Ara h 2, jednim od glavnih alergena kikirikija. IgG je prečišćena primenom afinitetne hromatografije zasnovane na interakciji sa proteinom G, koji specifično vezuje Fc fragment imunoglobulina G. Prečišćeni IgG je analiziran elektroforetski (SDS-PAGE) radi provere čistoće i prisustva teških i lakih lanaca IgG-a, nakon čega je proverena i njihova specifičnost u imunološkim testovima poput Western blot-a i ELISA testa. Na osnovu dobijenih rezultata utvrđeno je da afinitetna hromatografija sa proteinom G pokazuje visoku efikasnost prilikom izolovanja antitela iz seruma zečeva. Provera specifičnosti, ELISAom i Western blot-om, ukazuje da izolovani IgG specifično prepoznaje alergen kikirikija Ara h 2

Liquid chromatography in determination of pharmacokinetic properties of compounds in drug discovery process

Liquid chromatography plays a pivotal role in the determination of pharmacokinetic properties during drug discovery, particularly through the evaluation of lipophilicity. This parameter is essential in drug development, significantly influencing pharmacokinetic and pharmacodynamic behavior of potential drugs. It affects membrane permeability, solubility, distribution, and interaction with biological targets, making it a central focus in the early stages of drug design. Poor lipophilicity-related characteristics are often associated with drug failures, inefficacy, toxicity, and increased development costs. Experimental and computational methods, such as chromatographic techniques and theoretical calculations, are vital for accurately determining lipophilicity. These approaches enable the simulation of biological processes, providing insights into how lipophilicity impacts ADME (absorption, distribution, metabolism, and excretion) properties and supporting the optimization of drug candidates. In silico tools further enhance the efficiency of ADME evaluations, reducing the risk of pharmacokinetic-related failures and streamlining the drug discovery process

The influence of environmental pollution on the allergenic potential of grass pollen

Grass pollen is the most common cause of pollen allergies in Europe. However, growing evidence suggests that air pollution and climate change may contribute to the rising number of allergic cases and worsening symptoms. This narrative review article aims to summarize the impacts of increased health complications based on pollution research in recent years, obtained from ecological, molecular and clinical studies to provide a new perspective on the impact of pollutants on the environment and human health. Our detailed literature review includes studies on pollution and its effect on pollen allergens, which cause allergy symptoms, but only in the case of three grass species: Dactylis glomerata, Lolium perenne and Phleum pratense

Metal Complexes with Hydroxyflavones: A Study of Anticancer and Antimicrobial Activities

Metal chelation to bioactive small molecules is a well-established strategy to enhance thebiological activity of the resulting complexes. Among the widely explored structural motifs,the combination of prominent metal centers with naturally inspired derivatives has attractedconsiderable attention. One such promising platform is the flavone scaffold, derivedfrom flavonoids and studied since ancient times. Flavones are plant-derived compoundsknown for their diverse biological activities and health benefits. They exhibit significantstructural variability, primarily through backbone modifications such as hydroxylation.Importantly, coordination of metal ions to hydroxylated flavone cores often improvestheir natural bioactivities, including anticancer and antimicrobial effects. In this review,we summarize transition metal complexes incorporating hydroxyflavone (OH–F) ligandsreported over the past 15 years. We provide a concise overview of synthetic approachesand structural characterization, with a particular emphasis on coordination modes (e.g.,maltol-type, acetylacetonate-type, catechol-type, and others). Furthermore, we discussbiological evaluation results, especially anticancer and antimicrobial studies, to highlightthe therapeutic potential of these complexes. Finally, we suggest directions for the futuredevelopment of metal-based agents bearing hydroxyflavone moieties through several criticalpoints in terms of the accuracy, reproducibility, and relevance of biological studiesinvolving metal-based compounds