In light of the deteriorating environmental situation, the search for phytogenic resources with radioprotective and antioxidant properties has become increasingly relevant for the food industry. Certain fruit crops are rich sources of biologically active compounds (BACs). The plants of particular interest are those that accumulate these compounds not only in their fruit, but also in other parts such as seeds and leaves. Representatives of the genus Chaenomeles Lindl. may represent a promising crop for agriculture, the food and pharmaceutical industries in Russia. Although Chaenomeles is mainly cultivated for its fruit production, there are other potential applications that are worth noting. This review examines the biological characteristics, breeding, and biochemical composition of different parts of Chaenomeles species. The most suitable species for cultivation in the Russian Federation include C. japonica , C. speciosa , C. × superba , and C. cathayensis . The paper provides an overview of Chaenomeles cultivars developed by major Russian breeding centers, such as the Nikitsky Botanical Gardens — National Scientific Center (NBS-NSC) and Michurinsk State Agrarian University. Both domestic and international studies on the biochemical composition of Chaenomeles fruits, leaves, and seeds are analyzed. The content of major antioxidant compounds (vitamin C and polyphenols), as well as other bioactive substances, in various plant parts is described. According to literature data, the highest vitamin C concentrations are found in the fruits of C. speciosa and С. cathayensis . All parts of the plant contain chlorogenic acid and polyphenols in varying concentrations. Among the studied species, C. japonica and C. speciosa are the most thoroughly investigated, whereas C. cathayensis remains insufficiently studied.

ObjectiveJR20, a novel sesamin-derived arylnaphthalene lignan, has demonstrated potent antifungal activity. This study further investigates its antibacterial potential against MRSA (methicillin-resistant Staphylococcus aureus).MethodsThe highlights of this research include the use of SYTO9 and PI fluorescence double staining, along with three-dimensional confocal microscopy to reveal the thickness and viability of biofilms under JR0′s influence. Additionally, scanning and transmission electron microscopy were employed to observe the morphological changes of MRSA under JR0′s impact. By combining the observed reduction in ATP content within MRSA, a preliminary mechanism was hypothesized. In vivo anti-infection experiments were further conducted to evaluate the compound's biological activity in liver and spleen tissues of mice.ResultsJR20 exhibited potent anti-MRSA activity (IC50 = 20.88 μg/mL). Mechanistic investigations revealed multi-level effects: confocal microscopy demonstrated altered biofilm thickness and viability; SEM/TEM confirmed distinct morphological changes in bacterial cells; And ATP content reduction indicated metabolic disruption. In vivo experiments validated these antibacterial effects and further revealed anti-inflammatory properties, underscoring JR0′s therapeutic potential against MRSA infections.ConclusionThis study confirms JR0′s potent anti-MRSA activity, clarifies its effects on biofilms and MRSA morphology, and proposes a preliminary mechanism by reduced ATP. JR20 demonstrates significant potential for combating drug-resistant bacteria and advancing antibiofilm drug discovery.

Baikal skullcap (Scutellaria baicalensis Georgi) is a medicinal plant with many pharmacological properties. Modern phytochemical analysis has shown that S. baicalensis roots contains many groups of biologically active compounds (BAC), of which flavonoids are its main components, and baicalein is the most important of them. These BAC are the basis for the pharmacological action of S. baicalensis. Pharmacological studies have shown that S. baicalensis has a wide range of pharmacological activities, including antiviral effects, as well as anti-inflammatory, antibacterial, anti-cancer, liver protection, etc. S. baicalensis BAC may have a potential therapeutic effect against COVID-19, due to baicalin and baicalein content. The exact therapeutic effects have yet to be determined in clinical trials; this is a topic for future research. Thus, the extract of the roots of S. baicalensis, baicalein may become a promising therapeutic drug for the treatment of SARS-CoV-2.

One of the global challenges is the deficit of food. Food production is highly dependent on the productivity of agricultural plants used by humans and livestock. Various chemical and natural compounds are used to stimulate plant growth and increase their resistance to stress. The aim of our study was to analyze the chemical composition of extracts of the most common Ural tinder fungi and their effect on the early stages of wheat growth. Water–alcohol extracts from five wood-destroying fungi contained biologically active compounds (BACs), such as phenolics, free amino acids and reducing sugars. F. pinicola was characterized by the smallest amount of extracted substances. F. fomentarius has the largest amount of phenolic compounds and sugars, and I. obliquus had the highest concentration of free amino acids. Qualitative analysis revealed alkaloids in P. betulinus, and anthraquinones in F. fomentarius. Saponins were found in all tested species, except F. fomentarius. The extracts stimulated the early stages of wheat development at concentrations of 1.0–0.2 g of fungal biomass per liter. Seed germination rate was comparable to the control samples or exceeded it, and the length of roots and shoots increased. Thus, extracts from fruiting bodies of studied fungi can be recommended for priming wheat seeds, and for biotechnological cultivation.

Quantitative structure-activity relationships (QSARs) are widely used in drug discovery and design to quantitatively analyze the relationships between the structures and biological activities of compounds. The present study aimed to develop a two-dimensional (2D) QSAR and molecular docking studies to predict the biological activities of protein tyrosine phosphatase 1B (PTP1B) inhibitors. A QSAR was carried out to study a series of fifty-three (53) compounds based on protein tyrosine phosphatase 1B (PTP1B) inhibitors. The study was performed using principal components analysis (PCA), multiple linear regression (MLR) and multiple non-linear regression (MNLR) to predict unambiguous QSAR models of studied compounds toward PTP1B inhibitory activity. Molecular docking was used to elucidate the inhibitory mechanisms of the most active compound from the data set against PTP1B. The statistical results of the MLR and MNLR indicate that the determination coefficients (R2) were similar (R2 = 0.796). To validate the predictive power of the resulting models, the determination coefficients of external validation were 0.815 and 0.639 for the MLR and MNLR, respectively. These results showed that both models possess favorable estimation stability and good prediction power. The docking of the most active compound 46 showed many hydrogen bond formations with the active site residues ASP (A:48) and TYR (A:46) of PTP1B. The study successfully developed a simple, convenient quantitative structure-activity relationship (QSAR) model that can be used to screen chemical databases or design new PTP1B inhibitor-derived compounds.

Relevance: Machine learning methods are widely used today in the search for pharmacological compounds. The nature and internal structure of chemical and biological data are highly specific, and the vast majority of drugs act simultaneously on multiple biotargets. Given this, the development of new artificial neural network architectures for analyzing the relationships between the biological activity and structure of chemical compounds, taking into account the specific nature of chemical and biological information and the interactions of compounds with multiple biotargets, is important and scientifically relevant task. Objective: To create a new architecture for a modular multi-target fully connected convolutional neural network based on correlation convolution of energy spectra of multiple docking to multiple biotargets, for the in silico searching biological active compounds. Materials and methods: Ensemble multiple docking of 234 compounds with antimicrobial activity against S. aureus and 537 compounds with anxiolytic activity into 10 and 22 relevant biotargets, respectively, and the generation of their energy spectra of multiple docking were performed using the original MSite program and AutoDock Vina program. Using the obtained energy spectra of multiple docking, two modular multi-target fully-connected convolutional correlation neural networks were constructed using the original FCCorNet program. These networks describe the dependences of the levels of antibacterial activity against S. aureus and anxiolytic activity of chemical compounds on the energies of their modular neural networks. The accuracy and statistical significance of the constructed neural network models were assessed using correlation analysis, one-way analysis of variance, and threshold classification. Results and discussion: The accuracy of the constructed neural network model for the antimicrobial S. aureus activity was Acc = 78.9 %, with statistical significance p = 3.44 × 10-12. The accuracy of the constructed neural network model for anxiolytic activity was Acc = 61.3 %, with statistical significance p = 6.68 × 10-8. The accuracy of predicting the antimicrobial S. aureus activity exceeds the accuracy of predicting the anxiolytic activity, which is probably due to a more complex systemic multi-target mechanism for implementing psychotropic effects, in comparison with the antibacterial action of chemical compounds. The obtained results prove the high validity of using the new architecture of the modular multi-target fully connected convolutional correlation neural network based on the energy spectra of multiple docking for in silico searching biological active substances. Conclusion: A new artificial intelligence method for in silico searching biological active compounds has been developed: a modular multi-target fully connected convolutional correlation neural network based on the energy spectra of multiple docking into relevant biotargets. Multivariate statistics methods demonstrated high accuracy and statistical significance of the constructed neural network models, reaching p = 3.44 × 10-12 for antibacterial activity against S. aureus and p = 6.68 × 10-8 for anxiolytic activity. The developed methodology can be used for in silico searching new highly active compounds with various types of systemic multi-target biological and pharmacological activity, taking into account their integrated affinity for relevant target proteins.

Abstract Based on research presented here the authors propose an innovative approach to experiencing the intricate sounds of biologically active compounds like peptides and proteins. Unlike previous sonification attempts mapping sounds to amino acids, the researchers utilize the 13CNMR method. This captures precise frequencies and relaxation times of individual amino acids, presenting the original sound rendition. Two approaches are employed: viewing all carbon atoms collectively with simultaneous excitation and considering the threshold τzero as the starting point for each carbon atom’s frequency in Leu-enkephalin, a human hormone. Implementation involves using software and methods such as TFMusic-A, Max/MSP, and IRE.

Biological Activities of Compounds from Lichens Dolichousnea longissima and Hypotrachyna cirrhata and Their Docking against Transcriptional Regulator and Kinase Mnk-2

Rationale . Piper betle of the family of Piperaceae, (P. betle) is a liana growing in the tropics of the Indonesian-Asian region, has long been actively used in folk medicine as a source of remedies for a variety of health problems. At the same time, the methods and purposes of using P. betle in folk medicine vary from region to region, and the effectiveness of its impact on human remains fully underestimated. The aim of the study . To systematize and analyze modern literature data on the pharmacological potential of the medicinal plant Piper betle, growing in the countries of Madagascar, India, Bali and China of the Indonesian-Asian region. Materials and methods . The search and analysis of data were carried out in international and regional databases (PubMed, Scopus, Web of Science, Science Direct, and Google Scholar) for the period from 1996 to 2025. Results . The analysis of scientific literature data showed that the target fragment of metabolome (TFM) of Peper betle is characterized by a complex composition of biologically active compounds (BAS), which varies significantly from region to region. BAS of the TFM of this plant are responsible for various types of pharmacological activity, which justifies its use in traditional medicine and growing interest to the medical scientific community. It was found that within the range of P. betle growth, the chemical composition of TFM varies in terms of the content of alkaloids, terpenes, phenolic compounds, including flavonoids and volatile components. Conclusion . P. betle is a promising object for further research in the field of phytopharmacology and reproductive medicine. Obviously, in-depth preclinical and clinical studies are needed to confirm the identified effects based on literature sources. At the same time, the collected literature data can contribute to future research in the field of pharmacology in order to create new promising drugs.

Alkaloid profiling and biological activity of compounds from Narcissus poeticus L. bulbs

Background: Sponge-associated microbiota plays a crucial role in maintaining host health by providing chemical defense through the synthesis of diverse secondary metabolites. However, research on these secondary metabolites is still in its early stages. Objective: The present study aimed to investigate new natural antibiotics from mesophotic sponge symbiotic microbiota and explore its in vitro antibacterial activity and preliminary biological function. Methods: Bacteria strain Salinicola sp. LHM was isolated from sponge L. birotulata L26 and identified based on the 16S rRNA gene analysis. Subsequently, the strain was fermented using a liquid M9 medium and screened for antibiotics with an antibacterial guiding assay. Extensive chromatographic methods were introduced to isolate the target compound, and its chemical structure was elucidated by spectroscopic analysis (LC-MS, NMR). The minimum inhibitory concentration (MIC) and cytotoxicity experiments evaluated the isolated compound's biological activity. Furthermore, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and quartz crystal microbalance with dissipation (QCM-D) were used to study the bactericidal mechanism of DLT. Finally, the preliminary biological function was explored by performing the cell-feeding experiment. Results: We successfully identified one novel natural antibiotic, dodecanoyl-L-tryptophan (DLT), in Salinicola sp. LHM isolated from mesophotic sponge Lotrochota birotulata L26. DLT exhibited potent antibacterial activity against the Bacillus subtilis and Staphylococcus aureus, with MIC values of 32 μM and 16 μM, respectively. The bactericidal tests showed that DLT broke the cell membrane to cause cell death by leaking the cell's inner content. Furthermore, the cell-feeding experiment proved that DLT producer- Salinicola sp. LHM could feed on the inner content of death cells. In addition, DLT also exhibited cytotoxicity against bronchial epithelial cells BEAS-2B, with an EC50 value of 150 μM, indicating a favorable selectivity profile. Conclusion: This research identified one novel natural antibiotic DLT and provided initial insights into the chemical defense exerted by Salinicola sp. LHM with its secondary metabolite DLT.

Background Blackberry fruit processing results in biowaste in the form of blackberry fruit pomace (BFP), which retains many valuable biologically active compounds (BAM). Objective This study aimed to investigate the chemical constituents of BFP from Montenegro, as well as its antioxidant (a.a.) and antimicrobial (a.m.) activities against human oral flora and food isolates, depending on the extraction method used, either conventional maceration (MAC) or sonication/ultrasonically assisted extraction (UAE). Methods The phenolic profile and total phenol (TPC), flavonoid (TFC), anthocyanin (TAC), and proanthocyanidin (PC) contents were determined by HPLC and spectrophotometry. The a.a. was determined using the DPPH-based and FRAP methods, while the antimicrobial activity was analyzed using two appropriate assays. A battery of qualitative pharmacognosy tests was performed. The data were processed using principal component analysis (PCA). Results The most abundant secondary metabolite (SM) was ellagic acid (122.50/208.20 μg/mL) in both sample types. The UAE sample yielded a higher concentration of SM/BAM than the MAC sample, with the notable exceptions of quercetin and chlorogenic acid. The highest a.a. in the DPPH assay was measured as 1.27 μL/mL (IC 50 ) and 1045.45 μmol FRAP/L (in the FRAP assay). P. aeruginosa was the most sensitive strain (human pathogenic oral flora isolates) closely followed by S. aureus . B. cereus , among the food isolate microbes, was the most sensitive strain, requiring 3.125 mg/mL as the MIC of the UAE sample. Conclusion BFP is rich in phytochemicals with antioxidative and antimicrobial potential, whose concentration in extracts can be increased by sonication and possibly used as antioxidants and adjuvants in food, or novel antimicrobial agents for treatments in human oral cavity.

Carnivorous plants (commonly known as insectivorous plants) are autotrophic organisms that perform photosynthesis but also consume nutrients, mainly the minerals N and P and some organic compounds, from other organisms (animals, protozoa, and even plants) in order to increase growth and reproduction rates ("mixotrophs"). For this aim, they have developed specialized traps. The evolution of carnivory was determined by changes in the genome (e.g., loss of some genes, whole-genome and tandem gene duplications, or miniaturization of genomes), and also by physiological and anatomical modifications. Knowledge gained from the study of carnivorous plants promotes the general understanding of plants and makes them important research models for traditional plant species. Studies of carnivorous plants as a source of active biological compounds that can be used in pharmacy and medicine, as well as against bacteria and fungi, are also currently widespread. Finally, traps of carnivorous plants are an inspiration for the invention of new materials (bioinspired surfaces) that will have potential applications in the fields of microfluidic devices, mechanical engineering, and biomedicine.

The physico-chemical properties and biological activities of chemical compounds can be estimated using numerical descriptors known as topological indices. These indices transform molecular graph information into numerical values, thereby enhancing the analysis of structure–property and structure–activity relationships. The present study focuses on deriving the CM-polynomial for H-napthalenic nanosheet, subdivision graph of H-Naphtalenic nanosheet and the line graph of subdivision graph of H-Naphtalenic nanosheet. From these CM-polynomials, several degree-based topological indices are subsequently obtained. Using these indices, numerical results are obtained to explore the physical and chemical characteristics of the H-napthalenic nanosheet under investigation.

Introduction. In the pharmaceutical practice we may use not only pharmacopoeial plant material as source of biological active compounds, but also plant material from closely related species. Fruits of Vaccinium arctostaphylos L., endemic of North Caucasus, may be used as source of substances for preventive therapy of glaucoma and diabetes with Vaccinium myrtillus L. fruits. Primary and additional source of plant biological active compounds must be subject to authentication assessment. At the same time, the regulatory document indicates the distinctive and similar external and microscopic characteristics of the types of raw materials acceptable for collection. The aim of investigation. Description of the main diagnostic external and microscopic characteristics of Vaccinium arctostaphylos fruits compared to Vaccinium myrtillus fruits, which should be find during authentication assessment. Material and methods. We investigated air-dried fruits of two blueberries species, which were collected during fruiting. We used light microscopy. Results. The main external characteristics of V. arctostaphylos fruits unlike V. myrtillus fruits are larger sizes, elongated berries, there are remains of the calyx in the form of a protruding ring rim. Specific microscopic characteristics are not detected except in addition to more calcium oxalate drusen, as well as cells with calcium oxalate sand along the vascular bundles. Conclusion. We investigated external and microscopic characteristics of V. arctostaphylos and V. myrtillus fruits. These results may be included in the regulatory document “Vaccinium myrtillus and V. arctostaphylos fruits” after comparative phytochemical analysis.

Starting from the bottom: Contrasted trophic transfer of antibiotics and pesticides through a riverine food web.

Abstract The structural and vibrational characteristics of DL‐Methionine (DL‐MT), a possible anticancer drug, were examined utilizing experimental IR spectra and UV–vis spectra as well as theoretical calculations based on DFT. For optimized geometries, harmonic vibrational wavenumbers at the B3LYP/6–311++G(d,p) level were gauged. Vibrational spectrum assignments were obtained by utilizing normal coordinate analysis (NCA) in conjunction with Pulay's SQMFF methodology to precisely correlate theoretical wavenumbers with experimental data. A comparison of DL‐MT's FMO energy gap in dissimilar solvents revealed values of 5.586 eV (water), 5.608 eV (gas), 5.577 eV (methanol), and 5.581 eV (DMSO), which exhibits higher reactivity in water. MEP visualizations were generated, to predicted sites of electrophilic/nucleophilic reactivity in both gas and liquid phases (DMSO, methanol, water). Additional insights into electron‐hole distributions for excited states and topological studies (AIM, DORI, RDG, ELF, and LOL) were also explored. ADMET predictions and drug similarity analyses were executed to assess the compound's biological activity. With binding energies of −5.96, −4.51, −4.89, and −4.27 kcal/mol, respectively, the anti‐breast cancer proteins 5NW, 5NQR, 7ULV, and 6SZQ were targeted utilizing molecular docking approaches, and the interactions that accompanied these targets were comprehensively examined. Specifically, MD simulations with an all‐atom time of 100 ns were executed on the DL‐MT complexed with proteins 5NWH and 7ULV, which exhibited highest binding affinities. “Using the gmx_MMPBSA program on MD trajectory, binding free energies (ΔGbinding)” of the protein‐ligand complexes were calculated and found to be −20.95 kcal/mol for 5NWH and −0.58 kcal/mol for 7ULV. These results point to DL‐Methionine as a potential substitute medicinal agent for the therapy of breast cancer.

Potential use of Trachystemon officinalis (L.) G. Don (Boraginaceae) plant extracts in the control of Tetranychus urticae Koch (Acari: Tetranychidae) and the relationship between its biological activity and phenolic compounds

Salvia officinalis is a highly appreciated aromatic plant with a wide distribution, especially in Europe, and which has been used over time in various food products. Sage is also considered a medicinal plant and is used in the treatment of conditions such as insomnia, ulcers, bronchitis, hyperglycemia, dizziness, etc. It has, due to its active biological compounds, multiple effects such as antioxidant, antimicrobial and preservative effects. Currently, there is a variety of food products in which Salvia officinalis has been used, such as for the preparation of homemade mayonnaise, to improve olive oil, in the tea mixture, to obtain salmon preparations, to obtain Chinese-style sausages, in the composition of chicken meatballs, etc. Natural sage extracts can become a substitute for synthetic antioxidants and antimicrobials in food products

The necessity to produce new biodegradable polymeric materials, to overcome the economic model, based on the linear economy, and to apply the circular economy model is a global problem. As a result, components unutilized derived from industrial processes are becoming increasingly valuable and useful to create new materials. This work focuses on the production of bioplastics based on poly (vinyl) alcohol (PVA) that have been modified with flavonoid fraction, liquid fraction obtained after digestion with cellulase and pectinase, and the solid material remaining after enzyme treatment, obtained from Citrus bergamia by-product (the so-called “pastazzo”). This last one is an almost completely unutilized product, although it is a potential rich source of biological active compounds. Enzymatic and non-enzymatic green extraction protocol have been employed to separate the different fractions and to make it more suitable to functionalize the PVA, suppling new properties to the bioplastics in a dose-dependent manner. Morpho-functional analysis was conducted by SEM, XRD, colorimetry, UV–visible and ATR-FTIR spectroscopy. Regarding optical properties, the obtained results show that transparency of the film in terms of light transmittance (T%) for PVA alone is very high, but when functionalized it had a reduced T%. From the data obtained, the functionalized films acquire antioxidant activity, as well as good mechanical properties, making them good candidates for biodegradable packaging for preserving the shelf life of different fruits and vegetables as confirmed by the food fresh-keeping test performed on apple samples.