The medical and social significance of inflammatory diseases in Ukraine is growing every year, which is associated with the deterioration of the ecological situation and the decrease in the immune response under the influence of adverse environmental factors. Acute inflammatory processes are increasingly taking a protracted course, and inflammation, having arisen evolutionarily as an adaptive reaction aimed at the formation of an immune response, due to the inconsistency of its control mechanisms leads to the development of chronic inflammatory and autoimmune diseases, therefore, it is necessary to systematize knowledge about the mechanisms and specifics of the inflammatory reaction under the influence of factors of various nature, to present their similarities and differences.

The present study evaluated the binding affinities for a set of coumarins against five key targets which are relevant for anti-Alzheimer's, antimicrobial, anticancer, anti-tuberculosis, and anti-adipogenic activities. Docking score analysis revealed that 3''-Demethylchartreusin 71, Chartreusin 69 and Fabiatrin 70 and coumarin pyrazole hybrid 298 exhibited significant binding interactions with the targets, making them as the promising lead compounds. Key stabilizing interactions, including H-bonding, π-π, π-σ, π-anion/cation, and π-alkyl interactions, have been analyzed. In-silico drug-likeness analysis was performed on all the coumarins, and another nine coumarins were identified as promising molecules with acceptable pharmacokinetic properties, making them potential multitargeted drug candidates.

The article presents a method for determining carboplatin using amperometric titration in a Britton–Robinson universal buffer solution (pH 1.81–9.0) in the presence of thioacetamide. Based on the research results, it was shown that this method has high sensitivity and reproducibility. The equivalence point was determined by amperometric titration. This method is convenient and suitable for quantifying carboplatin in the biochemical analysis of oncology patients undergoing chemotherapy, as well as in pharmaceutical analysis.

Based on the catalytic addition of dimethylacetylenecarbinol to allyl halides with the participation of N-bromosuccinimide and molecular iodine, methods for the synthesis of simple 2-methyl-3-butyn-2-ol ethers of dihaloalkanols (chlorine, bromine and iodine derivatives) have been proposed. The resulting compounds were studied as antimicrobial additives for lubricating oils and fuels. The antimicrobial effectiveness of the studied compounds was determined by the zonal diffusion method using microorganisms: Pseudomonas aeruginosa, Mycobacterium phlei, Aspergillus niger, Peni­cillium chryso­genum, Clados­porium resinae. It was revealed that 2-methyl-3-butyn-2-ol ethers of dihaloalkanols with two iodine atoms significantly inhibit the growth of microorganisms at low concentrations. It has been established that iodoethers are 2-4.5 times more effective than ethanol. Unsaturated ethers do not decompose and cannot be corrosive; their use for these purposes does not cause side effects.

A mild and efficient recyclization reaction of bornanone-4-carboxylic and bornanone-4-acetic acid oximes in aqueous hydrochloric acid has been developed. Beckmann fragmentation followed by hydrolysis provides a straightforward method for the preparation and isolation of functionalized [2.2.1] and [3.3.0] bicyclic lactones in nearly quantitative yields. These simple transformations offer the opportunity to obtain a wide range of more complex functionalized bicyclic terpenoids on a large-scale, starting from readily available camphor derivatives.

In this study, the potential use of five novel 5,10-dihydrochromeno[5,4,3-cde]chromene-5,10-diol derivatives, which have never been synthesized before and are not reported in the literature, as active pharmaceutical ingredients for the treatment of Huntington’s disease was investigated. Huntington’s disease is a hereditary neurodegenerative disorder that causes progressive loss of nerve cells. Firstly, Boiled Egg graphs for molecular gastrointestinal (GI) absorption and blood-brain barrier (BBB) permeability and bioavailability radars for understanding the oral bioavailability suitability of molecules were generated. Then, molecular docking studies were conducted using AutoDock Vina software to predict the binding potential of molecules to biological targets, analyze interactions, and guide experimental stages in the drug discovery process against five different Homo sapiens proteins with resolution values ranging from 2.84 Å to 2.97 Å. The highest molecular docking result was obtained as 11.4 kcal/mol, a result of the interaction between 2,7-diethyl-3,8-dimethyl-5,10-dihydrochromeno[5,4,3-cde]chromene-5,10-diol (3) and the protein with PDB ID code 8T69. To further elucidate the structural and electronic features of the most promising candidate, highest occupied molecular orbital energy (EHOMO: -0.337 a.u), lowest unoccupied molecular orbital energy (ELUMO: 0.255 a.u), chemical potential (μ: 0.061 a.u), electron affinity (EA: -0.255 a.u), global softness (S: 1.582 a.u), global hardness (η: 0.316 a.u), ionization potential (IP: 0.377 a.u), total energy (SCF: -70.301 a.u), dipole moments (1.669 debye), electrophilicity index (ω: 0.005887658 a.u), bond angles, bond lengths, Mulliken atomic charges, and molecular electrostatic potential (MEP) were analyzed. Molecular dynamics simulations were performed to predict large-scale conformational changes. Finally, a reaction mechanism for the synthesis of the lead molecule has been proposed.

Integrating machine learning (ML) into drug discovery has ushered in a new era of innovation, dramatically enhancing the efficiency and precision of identifying and developing new therapeutics. This review provides a comprehensive analysis of the current applications of machine learning in drug discovery, focusing on its transformative impact across various stages of the drug development pipeline. We delve into key ML methodologies, including supervised and unsupervised learning, neural networks, and reinforcement learning, examining their underlying principles and specific contributions to drug discovery processes. By exploring case studies and recent advancements, this review illustrates how ML algorithms have been utilized to predict drug-target interactions, optimize drug design, and streamline clinical trial processes. Furthermore, we discuss the challenges and limitations of implementing ML techniques in this field and highlight emerging trends and future directions. This review aims to offer researchers a thorough understanding of ML's potential to revolutionize drug discovery and equip them with the insights needed to leverage these technologies effectively.

The aim of the work was to deepen scientific understanding of the physicochemical aspects of phase formation of silicate systems of the CaO-SiO2-Al2O3 type when using rice husk as a silica-containing component of technogenic origin. The research methods included a complex of chemical, X-ray phase analyses, computer calculations and technological testing of materials. Based on the analysis of the results of calculations regarding compliance with the required values of the cement modulus characteristics, possible quantitative ratios of the carbonate component and rice husk were determined. As a result of technological testing, the compositions of the initial binary mixture based on marl with a content of up to 28 wt. % rice husk were determined, which ensures the production of a mineral binder - an analogue of Roman cement with an increase in strength indicators by 1.5 times. According to the data of X-ray phase analysis, the peculiarities of physicochemical transformations during the firing of the compositions were established, which are associated with the increased reactivity of amorphous rice husk silica to phase formation with a change in the quantitative ratio of crystalline phases of calcium silicates, the development of C2AS and A3S2 phases distributed in the glass phase. A conclusion was made about the possibility and feasibility of using rice husk to produce cement fired by low temperature for a comprehensive solution to the issues of chemical technology and resource saving.

This review summarizes and systematizes the data available in the literature on the synthesis of 4H-chromen-4-ones modified at the 3-position with O-containing heterocycles with one oxygen atom. Classical and modern strategies for the synthesis of natural and synthetic 3-(O-containing)hetarylchromones, versatile synthons used in these syntheses and chemical modifications and transformations both on the chromone ring and heterocyclic rings of different sizes with one oxygen atom of the synthesized 3-hetarylchromones are discussed. Testing data for some types of biological activity including antitumor, antimicrobial, antiviral, hypolipidemic and cardial muscle activity of a number of 3-(O-containing)hetarylchromones and the products of their transformation are also given.

In this work, we present the synthesis of a new series of 5-amino-1,3,4-thiadiazole-2-thiols containing a pharmacophore alkylamide fragment. The synthesis involved reacting the starting N-(2,2,2-trichloro-1-(2-(phenylcarbamothioyl)hydrazine-1-carbothioamido)ethyl)carboxamides with methyl iodide in ethanol under heating. The reaction proceeded through an N,S-alkylation step, followed by cyclization, which formed the thiadiazole ring. Yields ranged from 58% to 67%. The structures of the obtained compounds were confidently confirmed by spectral methods. The 1H NMR spectra displayed clear signals for two NH protons (9.69-9.09 and 8.75-8.54 ppm), the methine proton of the alkylamide fragment (6.89-6.72 ppm), and the methylthiol group (2.64-2.62 ppm). In 13C NMR spectra, characteristic signals included the carbon of the carboxamide group (169.0-166.5 ppm), the C=N atoms of the thiadiazole ring (166.5-155.1 ppm), the carbon of the CCl3 group (101.0-100.7 ppm), the methine atom of the alkylamide fragment (70.3-69.9 ppm), and the methylthiol carbon (16.4 ppm).