Machine Learning for Quantitative Structural Information from Infrared Spectra: The Case of Palladium Hydride.

Infrared spectroscopy (IR) is a widely used technique enabling to identify specific functional groups in the molecule of interest based on their characteristic vibrational modes or the presence of a specific adsorption site based on the characteristic vibrational mode of an adsorbed probe molecule. The interpretation of an IR spectrum is generally carried out within a fingerprint paradigm by comparing the observed spectral features with the features of known references or theoretical calculations. This work demonstrates a method for extracting quantitative structural information beyond this approach by application of machine learning (ML) algorithms.

Microfluidically Assisted Synthesis of Calcium Carbonate Submicron Particles with Improved Loading Properties.

The development of advanced methods for the synthesis of nano- and microparticles in the field of biomedicine is of high interest due to a range of reasons. The current synthesis methods may have limitations in terms of efficiency, scalability, and uniformity of the particles. Here, we investigate the synthesis of submicron calcium carbonate using a microfluidic chip with a T-shaped oil supply for droplet-based synthesis to facilitate control over the formation of submicron calcium carbonate particles.

Ecological features of trace elements tolerant microbes isolated from sewage sludge of urban wastewater treatment plant.

Worldwide wastewater treatment plants generate enormous amounts of sewage sludge, and their further disposal depends on the treatment technologies applied and spontaneously occurring microbiological processes. From different ages urban sewage sludge, 12 strains of bacteria with simultaneous tolerance to two or more trace elements: Co, Ni, Cu, Zn, Cd and Pb at concentration of 3-5 mmol were isolated and identified by PCR of target genes and Sanger sequencing methods. The isloated metal(loids) tolerant strains belong to the species, i.

Evaluation of genetic differentiation and search for candidate genes for reproductive traits in pigs.

Objective: The use of molecular genetic methods in pig breeding can significantly increase the efficiency of breeding and breeding work. We applied the Fst (fixsacion index) method, the main focus of the work was on the search for common options related to the number of born piglets and the weight of born piglets, since today the urgent task is to prevent a decrease in the weight of piglets at birth while maintaining high fertility of sows.

Methods: One approach is to scan the genome, followed by an assessment of Fst and identification of selectively selected regions.

Copper(II) coordination compounds based on bis-hydrazones of 2,6-diacetylpyridine: synthesis, structure, and cytotoxic activity.

By reacting a series of 2,6-diacetylpyridine bis-hydrazones containing pyrimidine (H2L1), benzimidazole (H2L2) and phthalazine (H2L3) heterocyclic fragments with copper(II) chloride and bromide, a variety of pentacoordinated complexes of the composition , and , where X = Cl, Br, are formed. The properties and structure of the compounds were studied by means of NMR, IR, UV-vis, ESR, and X-ray absorption spectroscopy, cyclic voltammetry and X-Ray single crystal diffraction methods. It was shown that complexes of the cationic type have an asymmetric structure with a distorted square-pyramidal geometry of the coordination unit.

Zinc Complexes of Fluorosubstituted -[2-(Phenyliminomethyl)phenyl]-4-methylbenzenesulfamides: Synthesis, Structure, Luminescent Properties, and Biological Activity.

Mono-, di-, and trifluorophenyl substituted in different positions of amine fragments bis [2-[[()-((fluorophenyl)iminomethyl]--(-tolylsulfonyl)anilino]zinc(II) complexes were synthesized. Their crystal structure, photo- and electroluminescent properties, and protistocidal, fungistatic, and antibacterial activities were studied. It has been shown that the introduction of fluorine atoms and an increase in their number in the ligand structure of the resulting metal complexes promote the luminescence quantum yields and values of performance and brightness in EL cells compared to their previously studied chlorine-substituted analogs.

Influence of Magnesium Source on the Mechanochemical Synthesis of Magnesium-Substituted Hydroxyapatite.

Magnesium, as one of the most abundant cations in the human body, plays an important role in both physiological and pathological processes. In this study, it was shown that a promising biomedical material, Mg-substituted hydroxyapatite (Mg-HA), can be synthesized via a fast mechanochemical method. For this method, the nature of magnesium-containing carriers was shown to be important.

Application of Artificial Intelligence at All Stages of Bone Tissue Engineering.

The development of artificial intelligence (AI) has revolutionized medical care in recent years and plays a vital role in a number of areas, such as diagnostics and forecasting. In this review, we discuss the most promising areas of AI application to the field of bone tissue engineering and prosthetics, which can drastically benefit from AI-assisted optimization and patient personalization of implants and scaffolds in ways ranging from visualization and real-time monitoring to the implantation cases prediction, thereby leveraging the compromise between specific architecture decisions, material choice, and synthesis procedure. With the emphasized crucial role of accuracy and robustness of developed AI algorithms, especially in bone tissue engineering, it was shown that rigorous validation and testing, demanding large datasets and extensive clinical trials, are essential, and we discuss how through developing multidisciplinary cooperation among biology, chemistry with materials science, and AI, these challenges can be addressed.

Nanomaterials and biochar mediated remediation of emerging contaminants.

The unrestricted release of various toxic substances into the environment is a critical global issue, gaining increased attention in modern society. Many of these substances are pristine to various environmental compartments known as contaminants/emerging contaminants (ECs). Nanoparticles and emerging sorbents enhanced remediation is a compelling methodology exhibiting great potential in addressing EC-related issues and facilitating their elimination from the environment, particularly those compounds that demonstrate eco-toxicity and pose considerable challenges in terms of removal.

Tuning valence tautomerism in a family of dinuclear cobalt complexes incorporating a conjugated bridging bis(dioxolene) ligand with weak communication.

Valence tautomerism (VT) involves the stimulated reversible intramolecular electron transfer between a redox-active metal and ligand. Dinuclear cobalt complexes bridged by bis(dioxolene) ligands can undergo thermally-induced VT with access to {Co-cat-cat-Co}, {Co-cat-SQ-Co} and {Co-SQ-SQ-Co} states (cat = catecholate, SQ˙ = semiquinonate, Co refers to low spin Co, Co refers to high spin Co). The resulting potential for two-step VT interconversions offers increased functionality over mononuclear examples.

Determination of Tetracycline Antibiotics in Milk by Solid-Phase Extraction Using a Coordination Polymer Based on Cobalt Trimesinate as a Sorbent.

The coordination polymer was obtained based on cobalt trimesinate. It was characterized by elemental analysis, IR spectroscopy, X-ray diffraction analysis and scanning electron microscopy. The polymer was studied as a sorbent for solid-phase extraction of tetracycline antibiotics.

Fostering plant growth performance under drought stress using rhizospheric microbes, their gene editing, and biochar.

Stress due to drought lowers crop yield and frequently leads to a rise in food scarcity. Plants' intricate metabolic systems enable them to tolerate drought stress, but they are unable to handle it well. Adding some external, environmentally friendly supplements can boost plant growth and productivity when it comes to drought-stressed plants.

Discovery of furopyridine-based compounds as novel inhibitors of Janus kinase 2: In silico and in vitro studies.

Janus kinase 2 (JAK2), one of the JAK isoforms participating in a JAK/STAT signaling cascade, has been considered a potential clinical target owing to its critical role in physiological processes involved in cell growth, survival, development, and differentiation of various cell types, especially immune and hematopoietic cells. Substantial studies have proven that the inhibition of this target could disrupt the JAK/STAT pathway and provide therapeutic outcomes for cancer, immune disorders, inflammation, and COVID-19. Herein, we performed docking-based virtual screening of 63 in-house furopyridine-based compounds and verified the first-round screened compounds by in vitro enzyme- and cell-based assays.

The Influence of Nitrogen Flow on the Stoichiometric Composition, Structure, Mechanical, and Microtribological Properties of TiN Coatings.

Utilizing reactive DC magnetron sputtering method, TiN coatings were deposited on the silicon substrates at different nitrogen flows and powers. A study of the X-ray phase composition of the coatings was carried out. The stoichiometric composition of the coatings was determined using energy dispersive x-ray spectroscopy.

Unraveling the effect of Cu doping on the structural and morphological properties and photocatalytic activity of ZrO.

Pristine ZrO and doped with different concentrations of Copper (0-7 %) were synthesized using a sol-gel combustion route. Several advanced techniques like XRD, EDX, TEM, XPS, P.L.

Towards detection of cancer biomarkers in human exhaled air by transfer-learning-powered analysis of odor-evoked calcium activity in rat olfactory bulb.

Detection of volatile organic compounds in exhaled air is a promising approach to non-invasive and scalable gastric cancer screening. This work proposes a new approach for the detection of volatile organic compounds by analyzing odor-evoked calcium responses in the rat olfactory bulb. We estimate the feasibility of gastric cancer biomarker detection added to the exhaled air of healthy participants.

Kinetic features of solvent extraction by N,O-donor ligands of f-elements: a comparative study of diamides based on 1,10-phenanthroline and 2,2'-bipyridine.

A variant of microfluidic setup design for the study of extraction kinetics has been proposed. Mass transfer constants for Am(III) and Eu(III) and observed rate constants were obtained for N-,O-donor ligands featuring phenanthroline and bipyridyl cores. The possibility of determining rate constants for cations independently of each other makes it possible to observe the kinetic effect of separation.

Synthesis and properties of nano-cadmium oxide and its size-dependent responses by barley plant.

Present study included technological methods that made it possible to synthesize CdO nanoparticles and carry out their qualitative and quantitative diagnostics, confirming the as-prepared CdO nanoparticles (NPs) were spherical and had a size of 25 nm. Then, under the conditions of the model experiment the effect of CdO in macro and nanosized particles on absorption, transformation, and structural and functional changes occurring in cells and tissues of Hordeum vulgare L. (spring barley) during its ontogenesis was analyzed.

[A case of pleuropulmonary dirofilariasis caused by Dirofilaria repens. Case report].

The differential diagnosis of neoplasms of various localizations is the primary task in clinical practice of all physicians. We present a description of the case of invasion with Dirofilaria repens in the lung of a 68-year-old patient. In 2016 the patient was diagnosed with cancer of the left kidney and underwent a left-sided nephrectomy.

Exogenous Hsp70 exerts neuroprotective effects in peripheral nerve rupture model.

Hsp70 is the main molecular chaperone responsible for cellular proteostasis under normal conditions and for restoring the conformation or utilization of proteins damaged by stress. Increased expression of endogenous Hsp70 or administration of exogenous Hsp70 is known to exert neuroprotective effects in models of many neurodegenerative diseases. In this study, we have investigated the effect of exogenous Hsp70 on recovery from peripheral nerve injury in a model of sciatic nerve transection in rats.

Single-Stage Microfluidic Synthesis Route for BaGdF:Tb-Based Nanocomposite Materials: Synthesis, Characterization and Biodistribution.

Rare-earth-doped nanoscaled BaGdF is known as an efficient contrasting agent for X-ray micro-CT and NMR as well as a promising candidate for X-ray photodynamic therapy, thereby opening an opportunity for theragnostic applications. Conventional synthesis of Ln-doped BaGdF consider a long-lasting batch procedure, while a conjugation with photosensitizer usually implies a separate stage requiring active mixing. To the best of our knowledge, in this work, we for the first time obtain BaGdF:Tb nanophosphors in a microfluidic route at temperatures as low as 100 °C while decreasing the time of thermal treatment down to 6 min.

Biological Control of the Plant Pathogens.

(This article belongs to the Special Issue .

Transfer and Degradation of PAHs in the Soil-Plant System: A Review.

Polycyclic aromatic hydrocarbons (PAHs) are highly toxic, persistent organic pollutants that threaten ecosystems and human health. Consistent monitoring is essential to minimize the entry of PAHs into plants and reduce food chain contamination. PAHs infiltrate plants through multiple pathways, causing detrimental effects and triggering diverse plant responses, ultimately increasing either toxicity or tolerance.

Unraveling lipid peroxidation-mediated regulation of redox homeostasis for sustaining plant health.

Lipid peroxidation (LPO) is a complex process that, depending on the context, can either result in oxidative injury or promote redox homeostasis. LPO is a series of reactions in which polyunsaturated fatty acids are attacked by free radicals that result in the synthesis of lipid peroxides. LPO can alter membrane fluidity and operation and produce secondary products that amplify oxidative stress.

Theory of density waves and organization of proteins in icosahedral virus capsids.

Understanding the physical principles underlying the structural organization of the proteinaceous viral shells is of major importance to advance antiviral strategies. Here, we develop a phenomenological thermodynamic theory, which considers structures of small and middle-size icosahedral viral shells as a result of condensation of a minimum number of protein density waves on a spherical surface. Each of these irreducible critical waves has icosahedral symmetry and can be expressed as a specific series of the spherical harmonics with the same wave number .