Taras Shevchenko National University of Kyiv

Asymmetric sulfur‐terminated compounds (STC) and allyl‐terminated compound 2‐(4‐butoxyphenyl)‐1,3‐dimethylcyclo‐hepta[c]pyrrole‐6(2H)‐thione (ATC) dyes are deposited by evaporation in vacuum (PVD) on glass and gold (Au) substrates. Au is deposited by PVD on a rotating glass disk as a thin layer of nanoparticles (NPs), which exhibited a plasmon band at 600 nm. The influence of the dye chemical structure and the substrate with and without gold NPs on the optical properties of the system is studied using in situ optical spectroscopy. A significant difference in the evolution of transmission spectra and morphology of the same dye deposit; however, deposited on glass and Au surfaces is investigated. At the beginning of condensation, molecules of several dyes on the Au surface cause a redshift of the plasmon band. Increasing the number of condensed molecules results in new weak absorption bands in the near infrared region and a redshift of the strong absorption bands corresponding to the absorption of dyes molecules.

GaN has incredible potential for applications in high‐electron‐mobility transistors, ultraviolet light‐emitting diodes, and gas sensor systems. Herein, the results of the study of modification of the structure of GaN films formed on sapphire substrates by microwave radiation treatment (MRT) are presented. In particular, the influence of the MRT (2.45 GHz) on the defect concentration in this material is investigated. Moreover, features of the long‐term evolution of the defect subsystem are tracked as well. Both spectral (photoluminescence (PL)) and structural (X‐ray) methods of investigation are applied to obtain reliable results about the concentration of defects in particular dislocations. PL and X‐ray diffraction spectra are measured to achieve this goal. These measurements are repeated after several days to estimate the temporal evolution of the defect level resulted from the MRT. It is found that the concentration of screw dislocations changes nonmonotonously after the MRT, while the concentration of edge dislocations almost does not change. The obtained results advance the understanding of the processes, which may be useful for defect engineering by MRT.

The reaction of alkenyl boronates and bromodifluoroacetates in the presence of copper powder and TMEDA as the catalytic system was developed. The corresponding C−C coupling products were obtained in 35–93% yield. The method tolerated a variety of functional groups, namely, phenol, (thio)ether, protected amino‐, hydroxy‐, ketone, and carboxylic acid moieties, as well as various saturated carbo‐ and heterocycles, and was compatible with multigram scale‐up (to 76 g). The diastereoselectivity of the process was typically low so that ca. 1:1 E/Z isomeric mixtures were formed from pure E or Z alkenyl boronates. Further functional group transformations demonstrated the utility of the prepared compounds as valuable building blocks for synthetic and medicinal chemistry. Based on the obtained results and the literature data, a plausible reaction mechanism was proposed involving the formation of radical and organocopper intermediates.

Osmotic regulation, which involves low molecular weight protectors like amino acids and phenolic compounds, is one mechanism by which agricultural crops adapt to drought. We investigated the impact of moderate soil drought on the dynamics and distribution of free amino acids, phenols, and flavonoids in 18-day-old drought-resistant plants of Triticum aestivum L. cv. ‘Podolyanka’ and ecologically versatile Triticum spelta L. cv. ‘Frankencorn’. Moderate soil drought resulted in a 20% increase in the total free amino acid content in spelt wheat shoots, while winter wheat exhibited minimal changes. Spelt wheat shoots showed significant increases in arginine, proline, phenylalanine, cysteine, and valine, whereas winter wheat exhibited substantial increases only in phenylalanine and tyrosine. Winter wheat shoots experienced notable decreases in arginine and glutamic acid, while methionine content in spelt wheat shoots decreased. Moderate soil drought induced an increase in the accumulation of total phenols and flavonoids. Spelt wheat roots showed a substantial increase in total phenols (53%), while winter wheat exhibited a significant increase (49%) in total phenols in shoots. Total flavonoid content increased in spelt wheat shoots and roots by 17 and 38%, respectively, under moderate soil drought, whereas in winter wheat the increase was 70% in shoots and 10% in roots. Our findings on amino acid content suggest different sensitivities of cultivars to drought stress. The modest increase in total phenolic compounds in the shoots of spelt wheat highlights the sensitivity of young T. spelta cv. ‘Frankencorn’ plants to water deficit, in contrast to the more drought-resistant properties observed in T. aestivum cv. ‘Podolyanka’.

An efficient approach to the multigram synthesis of 2‐((hetera) cyclo) alkylchromanols and their spirocyclic analogs based on enzymatic resolution is described. It is shown that enzymatic acylation could be used for the preparation of enantioenriched title compounds with primary alkyl substituents at the C‐2 position. Meanwhile, enzymatic hydrolysis of the corresponding acetates was optimal for the preparation of the target alcohols when significant steric hindrance is present, e. g., due to the α‐branching. The latter factor was demonstrated to be crucial for the enzymatic reaction rate in both cases. The synthetic utility of the obtained chiral alcohols was demonstrated through Mitsunobu configuration inversion, as well as by preparation of the corresponding primary amines – valuable sp³‐enriched building blocks for medicinal chemistry.

The coronavirus pandemic posed a major challenge to mental health. Existing evidence shows that COVID-19 is related to poor emotional well-being, particularly among women. However, most work on the subject uses single-country samples, limiting the ability to generalize the disparity or explain it as a function of societal variables. The present study investigates the expression of positive and negative emotions during the pandemic as a function of gender and across 24 countries (N = 49,637). Strong gender differences emerged across countries, with women reporting more negative emotions (anxious, depressed, nervous, exhausted) and less positive emotions (calm, content, relaxed, energetic) than men. The gender gap in positive emotions was significantly wider in countries higher in individualism and narrower in countries higher in power distance. For instance, differences in emotions were larger in Western countries high in individualism, such as the USA, the UK, Italy, and France, and smaller in countries with higher collectivism and power distance, such as China, Malaysia, and South Korea, with a few exceptions like Japan and Brazil. These gender differences across countries were not explained by country-level gender inequalities indicators (GGGI and GII). Interestingly, the national severity of the pandemic, an epidemiological factor, reduced gender differences in positive emotions. These results underscore the importance of considering cultural and national factors when assessing gender differences in well-being.

The rapid development of digital technologies, machine translation, as well as artificial intelligence affect translators’ work in various fields, and change the format of translator training and their work in the whole. The purpose of the study is to explore the impact of utilizing digital technologies during the study on the formation of future translators’ professional competencies. To achieve the purpose of the study, the methods of analyzing empirical research data and surveying students about the frequency of use of certain digital tools and their assessment of the impact of these tools on the formation of their professional competence were used. The study was carried out by applying the quantitative method. The study enlisted 448 fourth-year students aspiring to become translators, who were learning English (n=221), Spanish (n=98), Polish (n=97), and Chinese (n=32) for their prospective translation careers. To conduct the research, a comprehensive questionnaire was devised to investigate the frequency and duration of utilizing various digital resources, as well as students' evaluation of their positive impact on molding their professional proficiency. The findings indicated that students, who are prospective translators of Chinese and Spanish, assign greater importance to utilizing digital tools. The duration and frequency of utilizing the applications had no impact on how students rated their importance in professional competence formation. Thus, students consider certain applications to be effective to mold certain professional proficiencies and not very effective for others, due to the high level of language proficiency of future translators. Future research can be aimed at delving into the frequency and duration of utilizing digital tools for the quality of translating texts of different complexity levels, various subjects, speed, and, accordingly, the quality of translation, studying the opinions of future translators about the interaction and competition between human translators and digital translation tools, and people's perception of working with machine translation tools who do not speak the language into which a particular text is being translated in text or audio format.

Lipophilicity and acidity/basicity are fundamental physical properties that profoundly affect the compound's pharmacological activity, bioavailability, metabolism, and toxicity. Predicting lipophilicity, measured by (1‐octanol–water distribution coefficient logarithm), and acidity/basicity, measured by (negative of acid ionization constant logarithm), is essential for early drug discovery success. However, the limited availability of experimental data and poor accuracy of standard and assessment methods for saturated fluorine‐containing derivatives pose a significant challenge to achieving satisfactory results for this compound class. To overcome this challenge, we compiled a unique dataset of saturated fluorinated and corresponding non‐fluorinated derivatives with and experimental values. Aiming to create an optimal approach to acidity/basicity and lipophilicity prediction, we evaluated, trained from scratch, or fine‐tuned more than 40 machine learning models, including linear, tree‐based, and neural networks. The study was supplemented with a substructure mask explanation (SME), which confirmed the critical role of the fluorinated substituents on both physicochemical properties studied and testified to the consistency of the developed models. The results were open‐sourced as a GitHub repository, pip, conda packages, and a KNIME node, allowing the public to perform the targeted molecular design of the proposed class of compounds.

Since China proposed the “Belt & Road” initiative (BRI) in 2013, it has been committed to strengthening cooperation with countries along the route and establishing interconnected and economically win-win situation. The traditional logistics corridors between Asia and Europe mainly include sea freight corridors, air freight corridors, and road transportation corridors. China regards railway transportation the “China-Europe Railway Express” as a key infrastructure, by using the Eurasian intercontinental railway network, for promoting the transcontinental transportation and logistics between China and Europe. Under the context of economic globalization and regional economic integration, more countries are complementing each other's advantages through regional economic cooperation to enhance the respective economic development levels. From geopolitical perspective, the “China-Europe Railway Express” can be considered as an Expression of the ambitious for promoting the BRI, to encourage more economical and commercial cooperation among countries along the railway. This study aims to solve the following research questions: (1) What is the relationship between transportation development and regional economic and trade cooperation; (2) How does transportation development impact regional cooperation between China and Europe; (3) What are the solutions to regional cooperation disputes caused by transportation. This study takes the China-Europe Express as an example, by analyzing its development history, economic impact, and risks, in an attempt to identify the long-term mode of cooperation between transportation and regional economic and trade. The study generated the following conclusions: (a) The development of transportation plays a crucial role in promoting regional economic and trade cooperation; (b) For regional cooperation between China and Europe, the China-Europe freight trains have strengthened the economic and trade cooperation between the two sides, promoting investment and economic growth; (c) Strengthening transport coordination, developing uniform transportation standards and regulations, optimizing transport routes, and improving operational efficiency are effective ways to avoid risks and resolve regional cooperation disputes.

Artificial intelligence (AI) has emerged as a major technology and represents a fundamental and revolutionary innovation of our time that has the potential to significantly change the global scenario. In the context of further development of artificial intelligence, state establishment plays a central role in ensuring national security. Countries are tasked with developing legal frameworks for the development and application of AI. Additionally, governments should commit resources to AI research and development to ensure access to cutting‐edge technology. As AI continues to evolve, nation‐building remains crucial for the protection of national security. Countries must shoulder the responsibility of establishing legal structures to supervise the progression and implementation of artificial intelligence. Investing in AI research and development is essential to secure access to cutting‐edge technology. Gracious society and open engagement apply critical impact on forming AI approaches. Civic organizations can contribute to expanding open mindfulness of the related dangers and openings of AI, guaranteeing straightforwardness and responsibility in legislative activities, and pushing for the creation of capable AI approaches. Open interest can help governments in comprehending the yearnings of citizens with respect to AI approaches. This study explores the role and importance of nation‐building in ensuring national security in the context of the development of artificial intelligence. It also examines how civil society and public participation can effectively shape AI policy. The topic offers diverse research and analytical opportunities that enable a deeper understanding of the interactions and mutual influences between statehood and artificial intelligence in the context of ensuring national security. It examines the potential and threats that artificial intelligence poses to national security and considers strategies that countries can adopt to ensure security in this area. Based on the research findings, recommendations and suggestions are made for governments and civil society to improve the effectiveness of public participation in formulating AI policies.

Background nowadays, the photoacoustic imaging is in the mainstream of cancer theranostics. In this study the nanoparticles with previously proven photoacoustic imaging properties, i.e. glucose-ethylenediamine carbon dots (GE-NPs), were tested for photoacoustic cancer therapy. Methods nanoparticle biocompatibility was analyzed in cell toxicity and neurotoxicity experiments ex vivo. Biochemical parameters were analyzed in animal experiments in vivo after intramuscular implantation of Lewis Lung carcinoma cells into the C57/Black mouse line. Results GE-NPs at concentrations of 0.1–1.0 mg/ml did not change the extracellular level, exocytotic and transporter-mediated release, as well as the initial rate of uptake and accumulation of L-[¹⁴C]glutamate in isolated rat brain nerve terminals. GE-NP-treated mice had evidence of the probable protection of the liver and attenuating the systemic consequences of tumor growth, as evidenced by normalization of serum aspartate aminotransferase (ASAT), and lactate dehydrogenase (LDH) levels, compared to vehicle-dosed tumor-bearing animals. According to hematological analysis, treatment with GE-NPs caused an increase in red blood cells and hematocrit up to the healthy control levels. When a combination of GE-NPs (1 mg/ml) is injected into a mouse tumor and the tumor is irradiated by a laser beam, it leads to an increase in mice survival by more than 30% compared to GE-NPs-treated non-irradiated mice, and a decrease in the growth rate of the cancerous tumor. The observed therapeutic effect can be related to the photoacoustically-induced destruction of cancer cells significantly enhanced by the presence of the incorporated GE-NPs, because the laser-induced localized heating of mice skin has not exceeded 2 °C. Conclusions the efficiency of photoacoustic therapy of Lewis Lung carcinoma in mice using biocompatible carbon dots was demonstrated. Biocompatible GE-NPs own multimodal potential in cancer theranostics, including both photoacoustic imaging and therapy, by applying different irradiation conditions.

This paper studies two related stochastic processes driven by Brownian motion: the Cox–Ingersoll–Ross (CIR) process and the Bessel process. We investigate their shared and distinct properties, focusing on time-asymptotic growth rates, distance between the processes in integral norms, and parameter estimation. The squared Bessel process is shown to be a phase transition of the CIR process and can be approximated by a sequence of CIR processes. Differences in stochastic stability are also highlighted, with the Bessel process displaying instability while the CIR process remains ergodic and stable.

Drug discovery starts with the identification of a ‘hit’ compound that, following a long and expensive optimization process, evolves into a drug candidate. Bigger screening collections increase the odds of finding more and better hits. For this reason, large pharmaceutical companies have invested heavily in high-throughput screening (HTS) collections that can contain several million compounds. However, this figure pales in comparison with the emergent on-demand chemical collections, which have recently reached the trillion scale. These chemical collections are potentially transformative for drug discovery, as they could deliver many diverse and high-quality hits, even reaching lead-like starting points. But, first, it will be necessary to develop computational tools capable of efficiently navigating such massive virtual collections. To address this challenge, we have conceived a novel strategy that explores the chemical universe from the bottom up, performing a systematic search on the fragment space (exploration phase), to then mine the most promising areas of on-demand collections (exploitation phase). Using a hierarchy of increasingly sophisticated computational methods to remove false positives, we maximize the success probability and minimize the overall computational cost. A basic implementation of the concept has enabled us to validate the strategy prospectively, allowing the identification of new BRD4 (BD1) binders with potencies comparable to stablished drug candidates.

Virtual ligand libraries for ligand discovery have recently increased 10,000-fold. Whether this has improved hit rates and potencies has not been directly tested. Meanwhile, typically only dozens of docking hits are assayed, clouding hit-rate interpretation. Here we docked a 1.7 billion-molecule virtual library against β-lactamase, testing 1,521 new molecules and comparing the results to a 99 million-molecule screen where 44 molecules were tested. In a larger screen, hit rates improved twofold, more scaffolds were discovered and potency improved. Fifty-fold more inhibitors were found, supporting the idea that the large libraries harbor many more ligands than are being tested. In sampling smaller sets from the 1,521, hit rates only converged when several hundred molecules were tested. Hit rates and affinities improved steadily with docking score. It may be that as the scale of docking libraries and their testing grows, both ligands and our ability to rank them will improve.