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The article presents the results of 1954-2021 studies on the potato polymorphism as a consequence of species evolution and practical application of these investigations. The issue of adaptability of valuable genes of potato, which contributed to its preservation in nature for a long time, is covered, and the potato evolution is traced on living material. It is noted that some species of this crop do not exist any longer and, given this, the importance of the plant genetic bank as a depository of material and intellectual assets of the people of Ukraine is stressed. The studies allowed for identification of valuable potato accessions, analysis of the genealogy of individual cultivars, which provided an opportunity to investigate the relationships between modern cultivars and their ancestors. The identified or newly created valuable potato accessions found further practical use, as they were involved in breeding, scientific and educational programs. Due to multi-year research aimed at targeted involvement, effectively use and preservation of the authenticity of the valuable gene pool of potatoes as well as at optimization of the qualitative and quantitative composition of the National Bank of Plant Genetic Resources of Ukraine, a pedigree database on 301 accessions from 18 countries with certificates for 35 valuable unique accessions was formed and registered with the National Center for Plant Genetic Resources. We also built-up collections of 6 different types, specifically, a trait collection for yield including 46 accessions from 8 countries; a trait collection for starch content and technological scores (61 accessions from 5 countries); a working trait collection for large tubers (121 accessions from 16 countries); a working trait collection for resistance to viral diseases (31 accessions from 7 countries); and a trait collection for distinctness traits (568 accessions from 15 countries). The above collections and accessions of the potato gene pool are a concentrated reserve of valuable genes as well as material and an intellectual asset of the people of Ukraine; they play an important role in improving the welfare of the nation and the strength of the state, increase its scientific, intellectual and spiritual potentials and need preserving in a viable state and genetic integrity.

The purpose of our research is to develop the problem of stuttering in the psychological aspect to reveal its genesis, to understand the behavior of people who stutter in the process of communication, to identify their individual psychological characteristics. Research methods. The research methods were the method of observation and the empirical study of patients. The place of organizing the empirical stage of our research was the psychiatric hospital № 1 in Kyiv. With the help of clinical, pathopsychological and anamnestic methods 86 children at the age 3-12 years old (the average age is 8 ± 0.5 years old) with logoneurosis in anamnesis were diagnosed. The results of the research. The pathogenesis of stuttering is studied and those who stuttered are noted to have various autonomic changes. 84% of people who stuttered are considered to have autonomic dystonia. Among 98% of people who suffered from logoneurosis, 20% had a high intracranial pressure and extrapyramidal disorders. It is studied that those people who stuttered were born with vasoneurotics. It was quite objectively showed a change in the neurovegetative response in those ones who stuttered during seizures: in 100% of cases there was dilation of the pupils (mydriasis), while in a case of people who spoke correctly, the width of the pupils during speech did not change or there was some narrowing (miosis). Conclusions. The reasons of logoneurosis are: neuropathic burden of parents (nervous, infectious and somatic diseases that weaken or disrupt the functions of the central nervous system); neuropathic features of a stuttering person (night terrors, enuresis, irritability, emotional tension); constitutional predisposition (diseases of the autonomic nervous system and increased susceptibility to higher nervous activity, its special predisposition to mental trauma); hereditary burden; brain damage in different periods of the personal development.

The subject of the research is the models of artificial intelligence (AI) quality. The current paper develops an AI quality model based on the definition and ordering of its characteristics. Objectives: to develop the principles and justify the sequence of analysis and development of AI quality models as ordered sets of characteristics; to offer models of AI quality for further use, first, the evaluation of individual characteristics and quality in general; to demonstrate the profiling of AI quality models for systems using artificial intelligence. The following results were obtained. The sequence of construction of AI quality models is offered. Based on the analysis of references, a list of AI characteristics was formed and their definitions were harmonized. The general model of AI quality is presented with a description of the step-by-step procedure for the realization of its hierarchical construction. A basic model of AI with abbreviated sets of characteristics is proposed due to its importance. Examples of profiling of quality models for two systems - monitoring of engineering communications and recognition of road signs are given. Conclusions. The study's main result is the development of a quality model for artificial intelligence, which is based on the analysis and harmonization of definitions and dependencies of quality characteristics specific to AI. The selection of characteristics and the construction of the quality model were carried out in such a way to exclude duplication, ensure the completeness of the presentation, as well as to determine the specific features of each characteristic. It is extremely difficult to create a model that would fully meet such requirements, so the presented options should be supplemented and improved considering the rapid development of technologies and applications of AI. The proposed quality models are open and can be supplemented and detailed according to the specific purpose and scope of AI.

The relevance. One of the relatively long-lived nuclear fission products is 151Sm (T1/2~90 years). The total cumulative yield of 151Sm upon fission of the isotopes 235U, 239Pu and 238U is 0,46, 1,29 and 0,83 %, respectively. The estimated amount of 151Sm that could have been dispersed during ground and atmospheric tests at Semipalatinsk test site is 6,1·105 Ci. The current situation with the levels of radioactive contamination of the soil cover with this radionuclide is still unknown. The aim of the research is to develop the method for radiochemical determination of 151Sm in Semipalatinsk test site soils using liquid scintillation spectrometry. Objects. Surface soil samples were taken from the territory of the former Semipalatinsk test site. The main sampling criteria were the presence of 137Cs as a possible indicator of the presence of 151Sm and the absence of radioactive isotopes of Eu as the main interfering radionuclide. The specific activity of 137Cs in the samples under study varied from 3,6 to 780 Bq/kg. Methods. The proposed method for 151Sm determination includes complete dissolution of the samples with concentrated acids (HF and HNO3 and their mixtures), isolation and radiochemical purification with ion exchange resins, as well as precipitation of poorly soluble substances. In order to determine the chemical yield, 0,5 mg of Sm-carrier was added to each sample as an indicator. The quenching curve for 151Sm was prepared using the CIEMAT/NIST approach. The 151Sm specific activity was measured using Quantulus 1220 LSC. Results. The radiochemical purification of the 151Sm fraction from interfering beta emitters was analyzed and evaluated, as well as the effect of natural samarium on the chemical yield. The contribution of natural samarium regarding to the clarke does not exceed 8 % (for 5 g soil sample), and in relation to the experimentally measured amount – 0,5 %. However, it seems more expedient to double the amount of the added carrier (up to 1 mg per sample), which will reduce the contribution of natural samarium to 4 % (relative to the clarke). Gamma-spectrometric measurements of the isolated samarium fraction indicate the possibility of its contamination with some residual amount of strontium isotopes (85Sr was used as an indicator), the maximum amount of which, obviously, does not exceed 5 %. The specific activity of all other considered radionuclides is below the detection limits. MDA value obtained for 151Sm in this work was in the region of 0,01 Bq/g. The mean chemical recovery of 151Sm was 83 %. The specific activity of 151Sm in surface soil ranged from 158 to 290 Bq/kg.

Selenium (Se) and iodine (I) are essential elements for humans, and their deficiency is widespread throughout the world. In order to obtain a functional nutritional product with an increased content of these trace elements in the vegetative experiment, foliar biofortification of two chervil varieties with selenium (sodium selenate 10 mg/l) and iodine (potassium iodide 100 mg/l) was carried out without and against the background of the use of silicon-containing fertilizers Siliplant (3 ml/l). The combined and separate application of selenate, iodide and Siliplant increased plants’ biomass. Siliplant utilization increased the accumulation of iodine by 1.7-1.9 times, and selenium supply – by 2.2-3.1 times. A significant increase in ascorbic acid content was provided by the combined supplementation of iodine and selenium (1.25-1.27 times), iodine and silicon (1.46-1.87 times) and joint application of selenium, iodine, and silicon (1.31-1.73 times), while an increase in total antioxidant activity (1.3-1.4 times) was observed for (Se+I) and (Se+I+Si) treatments. High varietal differences in the responsiveness of plants to the selected treatments were manifested, particularly an increase of polyphenols accumulation under separate and joint treatments of chervil with iodine and selenium by 1.26 times in the cultivar 21-20, and the absence of a significant effect in the cultivar 24-20. Taking into account the adequate consumption levels (ACL) of iodine and selenium, 50 g of the resulting functional product can provide up to 79% of iodine ACL and up to 40% in selenium ACL.

The morphometric parameters of the internal structure of seeds in seven representatives of the common chervil (Anthriscus cerefolium (L.) Hoffm.) were studied. The variability of the linear dimensions of the seed, endosperm and embryo, the values of the indices IZ/E, IZ/S and IE/S are shown. The analysis of correlation connections between them is given. The studies were carried out at VNIIO, a branch of the FGBNU FSVC. Seeds of the variety Aromatny (standard) had a length of 7.12±0.146 mm. Significantly smaller seeds had two accessions, variety Ogorodnik (6.56±0.158 mm) and No. 21, which is 8.0 and 27.0% less than standard. Seeds of a significantly larger size, including No. 24 and No. 22, respectively, by 3.0-18.0% higher than control. The endosperm length of the standard was 5.20±0.121 mm. The smallest size of the endosperm was noted in sample No. 21, which is 7.1% less than the control. Three samples significantly exceeded the standard (by 7.5-16.5%) in terms of the length of the endosperm, including samples No. 20 and variety Ogorodnik. The length of the embryo in the Aromatny variety is 1.54±0.119 mm. Samples of variety Ogorodnik and No. 21 had an embryo significantly less than the standard by 14.3 and 10.4%. Significantly larger embryos were found in samples No. 24 and No. 22, which is 17.5-44.2% higher than control. The coefficient of variation (V, %) for the parameter seed length varied from 9.17% to 12.3%, for the endosperm length from 8.35% to 14.6%, and for the embryo from 20.1 to 34.8%. The IZ/S index varied from 0.195 to 0.266. The IE/C index varied from 0.707 to 0.930. A close relationship (0.675-0.863) was noted between the length of the seed and the length of the endosperm, with downward deviations to a value of 0.265 in sample No. 21 and Dietichesky variety. The presented information on the example of chervil seeds indicates a significant variability of morphometric parameters. The data obtained can be used for an in-depth characterization of seed quality, substantiation of priming technology.

Relevance and methods. Chips are considered to be one of the most popular food products with high content of biologically active compounds. The aim of the present work was evaluation of quality and antioxidant self-life of beet chips from different cultivars. Effect of drying method (convection, freeze drying) and storage conditions (paper, vacuum plastic bags and aluminum foil) on beet root chips from 4 cvs self-life was investigated. Biochemical methods of analysis and tasting evaluation were used.Results. Beet intervarietal differences in self-life of chips fat soluble antioxidants were indicated. Paper bags were shown to produce the highest AOA and phenolics values of convection drying products contrary to freeze drying chips in vacuum plastic bags. Differences in AOA and phenolics self-life of products produced via convection and freeze drying are absent. Tasting evaluation (appearance, taste, texture, aroma) revealed the lowest score for Gaspadynya cv. The highest polyphenols loss in chips stored in aluminum foil was typical for Gaspadynya cv chips, while storage in paper bags – for chips from Dobrynya cv chips. In a whole, the results of the present investigation indicate the importance intervarietal differences in beet chips production, as genetic differences determine taste and storability of the product.

The objectives of our article are: 1) to study the characteristics of disorders of psychomotor function and psycho-emotional state of patients with ischemic stroke according to the initial examination; 2) to develop the method of physical rehabilitation of patients with ischemic stroke at the inpatient stage of rehabilitation, depending on the severity of psychomotor functions and features of the psycho-emotional state; 3) to propose psychological principles of the formation of general compensatory reactions of the patient with ischemic stroke in a case of physical rehabilitation. Research methods. There were used psychological and pedagogical research methods: the analysis of literature sources, the method of psychological and pedagogical observation, psychological and pedagogical experiment, providing the research of psycho-emotional state (M. Lucher's test is used (Lucher,2012)), determination of motor activity on the "Scale of psychomotor activity" by L.S. Rohovyk (Роговик, 2013). For our research we proposed "The author's methodology of measuring the amount of active movements in the joints of the patient's limbs" (Харченко & Михальчук, 2022a) and "Six-point scale for assessing muscle strength in the joints of the patient's limbs" (Харченко & Михальчук, 2022b). The results of the research. Patients showed increased tone in the flexion of the ankle joint and extension of the hip and knee joints. In other muscle groups, the tone was not increased, and in the upper extremities there was a decrease in muscle tone. Muscle strength was statistically significant (p

The effectiveness of plant genetic transformation is determined by the choice of genetic structures and their regulatory sequences that cause a high and stable expression level of heterologous genes. In this regard, the actual task of biotechnology is the use of highly effective plant promoters. The choice of promoter determines not only the level of the expression gene, but also the effectiveness of genetic transformation. The purpose of our study was to evaluate the influence of explant type and 5-deletion variants of the plant strong pro-SmAMP1 promoter, on the Agrobacterium -mediated transformation efficiency of potato ( Solanum tuberosum L.) cv. Udacha. To analyze the regenerative capacity of potato stem and leaf explants, AGL0 strain carrying constructs containing the 5-deletion variants of the promoter fragment of gene encoding antimicrobial peptide from Stellaria media L. ( pro-SmAMP1 ) was carried out. Four genetic constructs based on the plant expression vector pCAMBIA1381Z were used in this work, containing the selectable gene hptII and reporter gene uidA under different 5-deletion variants of the pro-SmAMP1 promoter (-442, -675, -732 and -1196 bp relative to the transcription initiation site); as well as two binary vectors based on the expression vector pCAMBIA1302 with 5-deletion pro-SmAMP1 promoter variants (-442 and -1196 bp), controlling the expression of gfp reporter gene. It was found that the effectiveness of Agrobacterium -mediated transformation depended on the type of genetic construction used, but not on the type of explant being cultivated. The insertion of the promoter region pro-SmAMP1 gene, hptII , as well as the absence of the bacterial Vir E gene was confirmed by PCR. Depending on the type of genetic construct, the transformation efficiency for the reporter gene varied from 2.0 to 7.2 %. The results are compared with previously conducted few studies, according to which the choice of promoter determines not only the expression level of marker genes, but also has a significant influence on the genetic transformation efficiency.

We provide a computational study of a change in the morphology of a growing thin film during condensation caused by electromigration effects. It will be shown, that separated circular adsorbate islands, realized in an isotropic system, become elongated in the direction of the applied electrical field. We discuss the dependence of the critical value of the strength of the applied electrical field, responsible for the formation of percolating adsorbate islands, on main control parameters. This study provides insight into details of electromigration effects during the self-organization of adatoms into percolating adsorbate islands during condensation from the gaseous phase. We will show that the elongated morphology of adsorbate islands remains stable if the electric field is turned off.

In this work, a novel type of ultrafiltration ceramic membranes with the support based on fine fly ash microspheres and selective layer based on the alumina nanofibers with an aluminosilicate binder is proposed. The average pore sizes of the support and selective layer are 0.46 μm and 29 nm, respectively. The membrane is characterized by the compressive strength of 96 MPa and water permeability of 207 L m−2 h−1 bar−1. It is shown that the binder provides structural stability of selective layer and adhesion to the support. With increasing the binder content, the water permeability increases, reaches maximum, and then slightly decreases. The developed membranes are used for ultrafiltration of Blue Dextran dyes aqueous solutions with molecular weights of 70 kDa and 500 kDa and concentrations of 50 and 100 mg/L. The dyes rejection varies in the range 97–99 %, while the permeate flux is 100–140 L m−2 h−1 at the transmembrane pressure of 4 bars. The dye retention occurs via adsorption at the initial stage, which leads to the narrowing of pore size. Further, the dye filtration proceeds mainly due to size effects. The proposed membranes can be employed for dye removal from wastewater, and also allow chemical modification by carbon coating to be employed in electrochemically assisted ultrafiltration. The developed methodology promotes the recycling of thermal energy waste and introduces novel approaches to combine waste and synthesized raw materials in the production of low-cost ceramic membranes. [Display omitted] [ABSTRACT FROM AUTHOR]

In this paper, we reported the development of an efficient and highly productive synthetic protocol for preparing new 2,5-diamino-1,3,4-thiadiazole derivatives functionalized with N-(2,2,2-trichloroethyl)carboxamide group. The method of their preparation was based on the reaction of oxidative dehydrosulfurization of N-(2,2,2-trichloro-1-(2-(phenylcarbamothioyl)hydrazine-1-carbothioamido)ethyl)-carboxamides and N-(1-(2-carbamothioylhydrazine-1-carbothioamido)-2,2,2-trichloroethyl)benzamide under the action of a mixture of iodine and triethylamine in DMF. This reaction took place at room temperature for two hours and allowed obtaining the target products with a 69-75% yield. Using the developed protocol, we obtained ten new derivatives of 1,3,4-thiadiazole. Their structure was proven by IR,1H NMR,13C NMR, 1H-1H COSY, 1H-13C HSQC, 1H-13C HMBC spectroscopy, and LC/HRMS spectrometry. [ABSTRACT FROM AUTHOR]

This study aims to generalize conceptual provisions of Big Safety for individuals (persons) and communities (societies). This is necessary for developing a holistic approach to assessing and ensuring the safety of social and socio-technical systems. The investigative approach is straightforward, focusing on comparing the attributes of Big Safety for technical and social systems. It continues and develops ideas of comparativistics. The investigation involves: (a) generalizing safety (Big Safety) problem for new objects; (b) developing a centripetal tendency across various directions in safety science disciplines; the integration result is the formation of general concepts, theories, and the emergence of new interdisciplinary fields, which leads to an increase in the predictive level of scientific research; (c) using the experience of the most developed areas of safety work (for example, nuclear power plant safety) for other, seemingly disparate safety objects; (d) incorporating of some principles of cybernetics into Big Safety management; (e) discussing results of Big Safety attributes comparative analysis for technical systems, individuals and communities. The main contribution of this study is an improving methodology for comparing safety attributes between technical and social systems. The analysis of the ten key Big Safety attributes reveals many common opportunities to improve the safety and security components of due to the implementation through new technologies. On the other hand, both for technical systems and for individuals and communities, the use of new technologies is accompanied by the appearance of safety/security deficits that should be analyzed and tolerated. [ABSTRACT FROM AUTHOR]

The aim of this study was to assess the changes in strongylid communities of domestic horses after two decades of regular anthelmintic treatments; the changes in prevalence and relative abundance of individual strongylid species and their contribution to the observed alterations were estimated. The study was conducted in 2023; data collected in 2004 were used for comparison; 39 horses from two farms in Ukraine (22 horses in 2004 and 17 in 2023) were examined. In total, 18,999 strongylid specimens were collected by in vivo diagnostic deworming method before (in 2004, 9119 specimens) and after (in 2023, 9880 specimens) frequent application of anthelmintics. Strongylids were identified morphologically. Thirteen strongylid species were found in horses in 2023; only small strongylids (Cyathostominae) were recorded. In 2004, 21 species were found: 6 species of large strongylids (Strongylinae) and 15 of cyathostomins. Species richness (Margalef’s index) and species diversity (Shannon’s and Simpson’s indexes) decreased over two decades on both farms; the Berger-Parker dominance index for C. nassatus dramatically increased up to 74.4. The dissimilarity of strongylid communities of 2023 and 2004 was primarily connected with the disappearance of large strongylids and rare cyathostomin species after two decades of regular anthelmintic treatments. SIMPER analysis revealed that C. nassatus and C. catinatum mostly contributed to this dissimilarity. A trend of gradual transformation of the strongylid community structure from multimodal (in 2004) to bimodal (in 2023) was observed on both farms. [ABSTRACT FROM AUTHOR]

This paper reports the synthesis of a new potential anticonvulsant, N-(2,2,2-trichloro-1- hydroxyethyl)-5H-dibenzo[b,f]azepine-5-carboxamide. Its synthesis is based on condensing the anticonvulsant drug carbamazepine with chloral hydrate used in medical practice. The reaction was carried out in a melt or by boiling in dry benzene with the removal of the resulting water from the reaction medium. The product was obtained with yields of 88 and 79%, respectively. Replacing the hydroxyl group in the resulting condensation product with an amino group led to the formation of N-(1-amino-2,2,2-trichloroethyl)- 5H-dibenzo[b,f]azepine-5-carboxamide. This synthesis was carried out in two stages. Initially, the hydroxy derivative was chlorinated with thionyl chloride. Then, by treating the resulting chlorine derivative with an aqueous solution of ammonia (25%) in MTBE medium, the target product was obtained. The structure of the obtained compounds was proven by ¹H NMR and IR spectroscopy data. The SwissADME online platform showed that the synthesized compounds should have high bioavailability as well as moderate solubility in water and be able to penetrate the blood-brain barrier. [ABSTRACT FROM AUTHOR]

This paper presents the results of an evaluation of corrosion properties of PEO pretreated AlMg3 aluminum alloy samples with polymer coatings obtained by dip-coating in a suspension of superdispersed polytetrafluoroethylene (SPTFE) in a solution of polyvinylidene fluoride (PVDF) in N-methyl-2-pyrrolidone at different PVDF:SPTFE ratios (1:1, 1:3, 1:5, and 1:10). The electrochemical tests showed that samples with a coating formed at a ratio of PVDF to SPTFE of 1:5 possessed the best corrosion properties. The corrosion current density of these samples was more than five orders of magnitude lower than this parameter for bare aluminum alloy. During the 40-day salt spray test (SST) for samples prepared in a suspension at a PVDF:SPTFE ratio of 1:1–1:5, the formation of any pittings or defects was not detected. The PVDF:SPTFE 1:5 sample demonstrated, as a result of the 40-day SST, an increase in corrosion current density of less than an order of magnitude. The evolution of the protective properties of the studied samples was assessed by a two-year field atmospheric corrosion test on the coast of the Sea of Japan. It was revealed that the samples with the PVDF:SPTFE 1:5 coating had electrochemical parameters that remained consistently high throughout the one year of exposure. After this period, the polymer layer was destroyed, which led to a deterioration in the protective characteristics of the coatings. [ABSTRACT FROM AUTHOR]

The increasing structural complexity and downscaling of modern nanodevices require continuous development of structural characterization techniques that support R&D and manufacturing processes. This work explores the capability of laboratory characterization of periodic planar nanostructures using 3D X‐ray standing waves as a promising method for reconstructing atomic profiles of planar nanostructures. The non‐destructive nature of this metrology technique makes it highly versatile and particularly suitable for studying various types of samples. Moreover, it eliminates the need for additional sample preparation before use and can achieve sub‐nanometre reconstruction resolution using widely available laboratory setups, as demonstrated on a diffractometer equipped with a microfocus X‐ray tube with a copper anode. [ABSTRACT FROM AUTHOR]

In this work, we report the synthesis of a series of new 4H‐1,3,5‐oxadiazine derivatives. The method of their production is based on the dehydrosulfurization reaction of N‐(2,2,2‐trichloro‐1‐(3‐R‐thioureido)ethyl)carboxamides under the action of a mixture of iodine and triethylamine in DMF. A possible reaction mechanism has been proposed. The target products have been obtained in 58%–75% yield. The structure of the obtained compounds has been confirmed by 1H, 13C NMR, IR spectroscopy data, and x‐ray diffraction analysis carried out for 6‐(tert‐butyl)‐N‐phenyl‐4‐(trichloromethyl)‐4H‐1,3,5‐oxadiazin‐2‐amine. [ABSTRACT FROM AUTHOR]

Co-adsorption of multi-components in ZrCo-based hydrogen storage materials can lead to a number of synergistic effects, such as the modification of adsorption sites, and further worsen the hydrogen storage capability. In this work, we explore the co-adsorption of H and CO on the ZrCo(110) surface and find that the molecular CO can be adsorbed on the clean alloy surface and thus decrease the hydrogen storage ability of the alloy. Moreover, CO occupies the adsorption site of H and therefore prevents the adsorption and diffusion into the interior of the lattice. Fortunately, the Hf dopant reduces the number of adsorption sites of the CO molecule and inhibits the formation of carbides to a certain extent. In addition, the partial density of states (PDOS) result shows that there is almost no interaction between the s orbital of H and the s orbital of Co on the pure surface of pre-adsorbed CO, while on the Hf-doped surface of pre-adsorbed CO, the s orbital of H overlapped greatly with the s orbital of Co, indicating that Hf doping inhibits CO toxicity in the interaction between H and the surface. Hence, the doping of Hf has the effect of giving resistance to CO toxicity and is conducive to the adsorption of H.

2-(2,4-Dichlorophenoxy)acetic acid and its derivatives are promising anti-inflammatory agents capable of selectively inhibiting the COX-2 enzyme. In this paper, we report on the synthesis of a series of new derivatives of 2-(2,4-dichlorophenoxy)acetic acid-2-(2,4-dichlorophenoxy)-N-(2,2,2-trichloro-1-(3-arylthioureido)ethyl)acetamides. The method for the synthesis of these compounds is based on the addition of aromatic amines to 2-(2,4-dichlorophenoxy)-N-(2,2,2-trichloro-1-isothiocyanatoethyl)acetamide. Target products were obtained in 58–72% yield. The structure of the obtained compounds was reliably proven through 1H and 13C NMR spectroscopy data. In order to establish the prospects of the synthesized compounds as potential anti-inflammatory agents, we carried out molecular docking studies with COX-2. Molecular docking was carried out using the AutoDock Vina program based on the PyRx 0.8 platform. The preparation of the enzyme structure (PDB ID: 4M11, Mus musculus) and the structures of potential inhibitors was carried out using the Chimera 1.14 and ArgusLab 4.0.1 programs, respectively. The conformation corresponding to the lowest energy was chosen as the most likely binding position. According to the results of molecular docking, the structures of the synthesized compounds effectively interact with the active site of COX-2 and surpass 2-(2,4-dichlorophenoxy)acetic acid in terms of the strength of the complex formed with this enzyme.

The energetic properties of ternary Zr–Nb–Sn Zirconium-based alloy with concentration of dissolved alloying elements ∼1.5% are studied by using density functional theory. The possibility of alloying additions separated by different distances to dissolve/segregate in a host matrix is analyzed with the help of mixing energy and solute–solute binding energy. The ability of solutes to trap single vacancy is discussed by studying formation energy of a vacancy, located on a different distances from both solute atoms and the corresponding solute–solute–vacancy binding. This study provides an insight into the details of vacancy energetics in Zirconium-based alloys exploited in nuclear-power plants.