Semenov Institute of Chemical Physics

Background. Herpes virus infection poses a serious medical and social danger both at the country and global levels, inducing severe disorders leading to pregnancy complications, reproductive losses, and proliferative diseases. Aim. To provide a clinical and immunological assessment; to analyze the state of lipid peroxidation factors and antioxidant protection in the complex therapy of recurrent genital herpes (GH) using Panavir®. Materials and methods. The study was conducted from March 2024 to March 2025 at the Medical Institute of the RUDN University. The study included 125 females with GH relapses (5.0±2 episodes per year) aged 20–45 years. Molecular genetic studies for the presence of herpes simplex virus and the absence of other sexually transmitted infections were performed using polymerase chain reaction, and the content of isopropanol- and heptane-soluble primary, secondary, and final products of lipid peroxidation in plasma and lymphocytes, as well as serum superoxide dismutase and catalase activity were tested using the extraction-spectrophotometric method. The population and subpopulation composition of leukocytes was analyzed using flow cytometry. The serum levels of cytokines were measured using an enzyme-linked immunosorbent assay. Results. In patients with GH relapse during complex therapy with Panavir® (0.04 mg/mL) intravenously 5 mL QD 2 doses, the levels of inflammatory cytokine mediators (interferon γ, interleukin-2, 8, 10, tumor necrosis factor α) were normalized, the number of receptors on the surface of lymphocytes was restored. Panavir® eliminates the effects of oxidative stress and restores the activity of antioxidant protection enzymes, which increases the effectiveness of treatment for recurrent herpes virus infection. Conclusion. Panavir® (0.04 mg/mL) intravenously 5 mL QD 2 doses contributes to a favorable course and outcome of the disease, significantly reduces the number of relapses, and prolongs the inter-relapse period.

Grigorieva, E., Gradov, O., Maklakova, I., Popov, A., Ratnovskaya, A. (2025). Time-Resolved Correlation MicroPorometry (TRCMP) and Melting Point Correlation-Spectral MicroPorometry (MPCSMP) of Gas-Filled Polymer Composites Formed Under the Action of Various Pore-Forming Agents. In: Altenbach, H., Eremeyev, V.A. (eds) Dynamics of Discrete and Continuum Structures and Media. Advanced Structured Materials, vol 221. Springer, Cham. https://doi.org/10.1007/978-3-031-75626-9_15 This review material discusses the most modern approaches to (micro)porometry of gas-filled composites for civil engineering, ecology and hydraulics. It is proposed to consider some of these materials as smart materials. Trends in technology development are compared, as a result of which a conclusion is made about the transition from additive or average porosity analysis to the measurement of individual pores with their further morphometric processing and accumulation of their statistics to characterize the material. A new approach to microporometric analysis in real time is proposed, based on laser diffraction or diffraction emulation using a two-dimensional Fourier transform and some other mathematical operations in real time. We present images of the porometry of individual pores during the melting of the material, as well as their corellograms, which clearly change during the collapse of the pores, as with thermal extrusion and the use of porogens. It talks about the influence of a number of factors on the geometry and topology, and not just on the size of the pores formed with their use.

Glaucoma, one of the leading causes of blindness, often develops asymptomatically, necessitating early diagnosis and prediction of the progression rate of glaucomatous optic neuropathy (GON). Purpose. To develop a classification model using machine learning methods for predicting the rate of GON progression, and to identify the most significant predictors of progression in patients with newly diagnosed early primary open-angle glaucoma (POAG). Material and methods. The study included 59 patients (59 eyes) with early POAG, categorized into three groups based on the expert assessment of GON progression rate over a 36-month follow-up using dynamic morphofunctional evaluation. A classification model incorporating 35 clinical parameters, including optical coherence tomography (OCT) and OCT-angiography (OCT-A) data, was developed using partial least squares discriminant analysis (PLS-DA). Results. Over the 36-month follow-up, slow GON progression was recorded in 21 patients, moderate in 18, and rapid in 20. The mean progression rates were −0.77±1.27%/year for visual field area, −1.21±1.48 µm/year for retinal nerve fiber layer (RNFL) thickness, and −1.23±1.77 µm/year for ganglion cell complex (GCC) thickness. The model demonstrated sensitivity of 90%, specificity of 95%, and efficiency of 92%. The most significant predictors of GON progression were mean vessel density in the deep vascular plexus of the macular region (wiVD_Deep), choriocapillaris dropout in the inferior-nasal peripapillary region, choroidal thickness in the fovea, and lamina cribrosa thickness. Conclusion. The developed model effectively classifies patients based on the predicted progression rate of GON, which is important for individualized approach to glaucoma treatment planning.

One of the priority areas in healthcare is the concept of predictive, preventive and personalized medicine, which is based on an individualized approach to the patient, including before the onset of diseases such as glaucoma. Purpose. This study was conducted to substantiate the necessity of close monitoring of primary angle closure suspects (PACs) by comparing their clinical and anatomical parameters with those in normal eyes and in primary angle closure (PAC) before and after lens extraction (LE) or laser peripheral iridotomy (LPI). Material and methods. This prospective study included 30 PACs patients. The comparison group consisted of 60 patients with PAC: 30 patients underwent LE with intraocular lens implantation, and 30 patients underwent LPI. Control group — 30 eyes without ophthalmic pathology. All subjects underwent swept-source optical coherence tomography (SS-OCT), including analysis of choroidal thickness in the macula, lens vault (LV), iris thickness and curvature (ICurv), and anterior chamber angle (ACA) profile. Machine learning methods were used, including data driven soft independent modelling of class analogies (DD-SIMCA). Results. The parameters of PACs eyes occupied an intermediate position between those of PAC before treatment (according to DD-SIMCA classification) and normal eyes, but remained distinct from PAC eyes after treatment, falling outside the “safety zone” relative to normal values. Compared with the PAC group after LE, the PACs group had a shallower anterior chamber (2.60±0.13 mm vs. 3.63±0.199 mm, p=0.00), a narrower ACA profile (all p=0.00), a steeper iris (all p=0.00), lower uncorrected visual acuity (0.50±0.24 vs. 0.95±0.08, p=0.00), and a higher spherical equivalent (SE). Compared with PAC eyes after PLI, the PACs had greater LV (0.84±0.11 mm vs. 0.58±0.07 mm, p=0.00), higher intraocular pressure (19.7±0.8 mm Hg vs. 16.9±2.0 mm Hg, p=0.00), greater ICurv (all p<0.05), higher SE, and a narrower ACA profile. Conclusion. Untreated PACs have significantly worse clinical and anatomical parameters, both in comparison with the norm and with PAC patients after treatment. This substantiates the need for closer monitoring of PACs.

Current developments in bioequivalent technology have led to the creation of excellent models that mimic the structure and function of human organs. These models are based on the original tissues and organs of the human body, but they lack the complex interaction with the extensive network of vasculature, and this is a major challenge for these models. A functional vasculature is essential for oxygen, nutrient, and waste exchange. It is also responsible for inductive biochemical exchange, and provides a structural pattern for organ growth. In vitro systems, containing no perfusable vessels, suffer from the quick formation of a necrotic core of organoids, and further development does not occur due to increased metabolic demands. Another key limitation of 3D-based techniques is the absence of accurate architectural structures and large-scale tissue sizes. Recently, new 3D bioprinting methods have been developed for organoids and spheroids as living building blocks. These methods aim to address some of the challenges associated with 3D technologies. In this review, we discuss recent strategies for vascularization via organoids and spheroids, which are used as structural units in bioprinting to recreate natural organs and tissues with ever-increasing accuracy in structure and function.

An active emulsion consists of self-propelled droplets that are dispersed in another immiscible liquid. Under certain conditions, droplet clusters may form in such a system. This study analyzes the process of cluster formation in an octane-in-water emulsion activated by ammonia. The movement of droplets in the emulsion is due to the emergence of the Marangoni flow on the surface of the droplets. It has been found that clusters are formed when the average droplet velocity is less than a certain critical value. The existence of a critical velocity is due to the fact that the rate of droplet attachment to a cluster is proportional to their velocity and the rate of droplet detachment from a cluster is proportional to the square of the droplet velocity. At supercritical droplet velocities, the rate of droplet detachment from a cluster exceeds the rate of their attachment. The critical velocity depends on the droplet density in the emulsion and increases as the droplet density decreases.

For the past 10 years, the main efforts of most bioprinting research teams have focused on creating new bioink formulations, rather than inventing new printing set-up concepts. New tissue-specific bioinks with good printability, shape fidelity, and biocompatibility are based on “old” (well-known) biomaterials, particularly fibrin. While the interest in fibrin-based bioinks is constantly growing, it is essential to provide a framework of material’s properties and trends. This review aims to describe the fibrin properties and application in three-dimensional bioprinting and provide a view on further development of fibrin-based bioinks.

Polymer-based aqueous redox flow batteries (RFBs) are attracting increasing attention as a promising next-generation energy storage technology due to their potential for low cost and environmental friendliness. The search for new redox-active organic compounds for incorporation into polymer materials is ongoing, with anolyte-type compounds in high demand. In response to this need, we have synthesized and tested a range of new water-soluble redox-active s-tetrazine derivatives, including both low molecular weight compounds and polymers with different architectures. S-tetrazines are some of the smallest organic molecules that can undergo a reversible two-electron reduction in protic media, making them a promising candidate for anolyte applications. We have successfully modified linear polyacrylic acid and poly(N-isopropylacrylamide-co-acrylic acid) microgels with pendent 1,2,4,5-tetrazine groups. Electrochemical testing has shown that the new tetrazine-containing monomers and, importantly, the water-soluble redox polymers, both linear and microgel, demonstrate the chemical reversibility of the reduction process in an aqueous solution containing acetate buffer. This expands the range of water-soluble anodic materials suitable for water-based organic RFBs. The reduction potential value can be adjusted by changing the substituents in the tetrazine core. It is also worth noting that the choice of electrode material plays an important role in the kinetics of the tetrazine reaction: the use of carbon electrodes is particularly beneficial.

The motion of a single active droplet and a swarm of droplets in a dense emulsion can differ significantly, which is due to the interaction of the droplets with each other. It has been found that with a decrease in the velocity of active droplets, their motion in a dense emulsion becomes more spatially correlated, and the size of clusters, in which the velocities of the droplets are close, increases. During diffusion motion, active droplets spend most of their time confined in cages and move significant distances after cage rearrangements. With an increase in the average velocity of active droplets in the emulsion, the residence time of the droplets within the cage decreases according to the law ∼u−2. In this case, the mean square displacement of the isolated droplet turns out to be proportional to ∼t3/2. The deviation of the diffusion law of a droplet from the Brownian law is due to the existence of a repulsive force between them.

During biosimilar drug development, conducting a clinical trial of biosimilar efficacy in patients may become necessary in the presence of residual uncertainty regarding the biosimilarity of the drugs. In the development of the biosimilar romiplostim GP40141, we aimed to use a model‐based in silico clinical trial (ISCT) approach to optimize the planned biosimilar efficacy trial in patients with immune thrombocytopenia. The population pharmacokinetic/pharmacodynamic model for healthy volunteers was modified and validated to describe platelet dynamics in patients with immune thrombocytopenia. ISCTs were then conducted using the modified model for various expected scenarios of biosimilar efficacy trials. Statistical analysis of the simulation results was subsequently used to confirm the appropriateness of the chosen design for evaluating the planned efficacy end points. Since the planned trial includes both patients naïve to therapy with thrombopoietin receptor agonists and nonnaïve patients, various expected ratios of naïve to nonnaïve patients (1:1, 1:2, 1:3) and the percentage of nonnaïve patients who previously received eltrombopag (0% or 30%) were assessed across 200 ISCTs performed for each scenario. The obtained estimates of empirical power for the equivalence test of platelet response/durable platelet response by the 10th/26th week between the test and reference groups were not less than 94%, regardless of the scenario. Differences in power between the 10‐ and 26‐week end points did not exceed 4%. The analysis of ISCT results allowed for an effective reduction of uncertainty in the biosimilar development of GP40141, demonstrating the appropriateness of using the 10‐week efficacy end point as the primary one.

It was shown that the front of the flame of a well-mixed diluted methane–oxygen mixture at 298 K and 100–300 Torr propagating to the ends of hollow cylindrical and conical obstacles does not form a vortex shedding behind them; however, that instability occurs under the same conditions in the flow of hot products after the obstacles. To find out the reason that vortex shedding is not observed behind the obstacle at flame propagation, but vortex shedding appears in the course of propagation of a reflected stream of hot products, we consider the curved flame front. Let us show that the thermal conductivity should reduce the curvature of the flame and lead to its stabilization. Indeed, the convex areas of the chemical reaction zone in a combustible mixture in relation to the cold ones shall give up more heat than in a flat flame: the heat from these is not only transmitted forward in the direction of flame propagation, but also in the lateral directions. The resulting cooling of the reaction zone will cause the backlog of the areas of the flame that burst forward. The opposite situation will be for concave areas where the temperature rises for the same reasons, reactions rates increase, and they spread forward faster as the flame spreads. Thus, the surface of the curved front of the flame aligns. In other words, the thermal conductivity has a stabilizing effect on the curved flame. This effect is missing in non-reactive gas. The calculations showed that the main observed feature of the flame front propagation against an obstacle in the form of a cylinder is taken into account: vortex shedding is not observed behind the obstacle at flame propagation; the simple consideration was given above. Thus, the qualitative model of compressible non-reactive/reactive Navier–Stokes equations in low Mach number approximation allows obtaining both the mode of the emergence of von Karman instability in chemically inert gas and the absence of the mode for flame propagation.

The biological activity of 2-ethyl-6-methyl-3-hydroxypyridine carnitinate was studied. This substance exhibited high antiradical and antioxidant activity. It could indicate that 2-ethyl-6-methyl-3-hydroxypyridine carnitinate might have the ability to modulate stress-related alterations. The aim of this study was to examine the results supporting antistress property of this drug using a model of acute hypobaric hypoxia. Acute exposure to hypobaric hypoxia increased the rate of lipid peroxidation by 2.3 times, leading to changes in the content of C18 and C20 fatty acids in mitochondrial membranes: the double bond index of C18 fatty acids decreased by 18.2%, the content of 20:3ω3, 20: 2ω6 and 20:1ω9 dropped by 13%, 80% and 33%, respectively. These changes were accompanied by changes in the bioenergetic characteristics of mitochondria. The maximum rates of NAD-dependent substrate oxidation decreased by 28–35%. Administration of 2-ethyl-6methyl-3-hydroxypyridine carnitinate (10–6 mol/kg) to animals for 5 days suppressed lipid peroxidation, prevented changes in fatty acids composition of mitochondrial membranes, and, consequently, alterations in mitochondrial bioenergetics what most likely determined the anti-stress properties of the drug: 3.5–4.0-fold increase in life expectancy and 12–40% increase in the survival rate of mice under various types of hypoxia. The preparation was also able to enhance wheat seed germination and seedlings growth.

The combination of two compounds such as the binuclear form of dinitrosyl iron complexes with glutathione (B-DNIC-G, 100 µM/kg, s/c) and sodium diethyldithiocarbamate (DETK, 500 µM/kg, i/p), administered eight times, causes two week-lasting complete inhibition of solid tumor development in mice after tumor transplantation (Lewis lung carcinoma). However, when the antitumor effect was evaluated on the 20th day after the end of drug administration, the maximum activityinhibition of tumor growth by 60% − was observed when drugs were administered in the order DETK, and then after an hour B-DNIC-G, while when drugs were used in reverse order, tumor growth inhibition was not greater than 30%. Based on the analysis of EPR measurements of tumor tissues (day 15 of tumor development), it was concluded that the inhibition of tumor growth was caused by nitrosonium cations released from B-DNIC-G during the breakdown of these complexes under the action of DETC. .

No differences were found in antiviral action of the solutions of binuclear dinitrosyl iron complexes with glutathione (B-DNIC-GSH) and sodium diethyldithiocarbamate (DETC) delivered sequentially to SARSCoV-2-infected Syrian hamsters in nose-only (the present study) inhalation or whole-body exposure chambers. In a whole-body exposure chamber, the animal became wet and it led only to a decrease in the level of mononuclear DNIC (M-DNIC) with thiol-containing proteins in lungs resulting in diminished EPR signal while the total Band M-DNIC pool remained unchanged. It is suggested that antiviral activity of D-DNICGSH + DETC against SARS-CoV-2 virus is due to nitrosonium cations released from B-DNIC-GSH in its decomposition induced by DETC. Without additional aerosol inhalation delivery of the solutions of DETC to animals, complex with mercaptosuccinate that is less stable than B-DNIC-GSH exerted similar antiviral effect on Syrian hamster model.

Novel energetic materials (EM) often combine two intrinsically counter trends, viz., a high energy density and mediocre safety parameters, like thermal stability and sensitivity toward mechanical stimuli. A rational design of promising EMs requires a proper understanding of their thermal stability at both macroscopic and molecular levels. In the present contribution, we studied in detail the thermal stability of 4,4’-dinitro-3,3’-diazenofuroxan (DDF), an ultrahigh-performance energetic material with a reliable experimental detonation velocity being very close to 10 km s-1. To this end, we employed a set of complementary thermoanalytical (DSC and TGA in the solid state along with advanced thermokinetic models, optical microscopy, and gas products detection) and theoretical techniques (DLPNO-CCSD(T) quantum chemical calculations). According to the DSC measurements, the solid-state thermolysis of DDF turned out to be a complex three-step process. The decomposition commences at ~85°C and the most intense heat release occurs at ~130°C depending on the heating rate. In order to proper describe the kinetics of DDF thermolysis beyond the simple Kissinger and Friedman methods, we applied a “top-down” kinetic approach resulting in the formal model comprised of three independent stages. A flexible Kolmogorov-Johnson-Mehl-Avrami-Erofeev equation was applied for the first decomposition stage along with the extended Prout-Tompkins equation for the second and third processes, respectively. The formal exponent in the former equation turned out to be close to a second order, thus suggesting a two-dimensional nuclei-growth model for the first stage. We rationalized this fact with the aid of optical microscopy experiments tracking the changes in the morphology of a solid DDF sample. Then, we complemented the formal macroscopic kinetics with some mechanistic patterns of the primary decomposition channels from quantum chemical calculations. The three reactions involving all important moieties of the DDF molecule turned out to compete very closely: viz., the nitro-nitrite isomerization, radical C(heterocycle)−N(bridge) bond scission and molecular decomposition comprised of the consequent N−O and C−C bond scissions in a furoxane ring. The DLPNO-CCSD(T) activation barriers of all these reactions were close to ~230 kJ mol-1. Most importantly, the calculations provide some mechanistic details missing in thermoanalytical experiment and formal kinetic models. Apart from this, we also determined a mutually consistent set of thermochemical and phase change data for DDF.

The metal‐ion battery manufacturing growth rates increase attention to the safety issues. For promising sodium‐ion batteries, this topic has been studied in much less detail than for the lithium‐ion ones. Here, we explored the thermal runaway process of Na‐ion pouch cells with the Na3V2O2(PO4)2F (NVOPF)‐based cathode. The thermal runaway onset temperature for such cells is noticeably higher than that for the NMC‐based LIBs. We show that thermal runaway is triggered by the anode and the separator decomposition rather than by the processes at the cathode. The composition of the gas mixture released during thermal runaway process is similar to that for Li‐ion batteries. The results suggest that sodium‐ion batteries based on polyanionic cathodes can pave the way to safer metal‐ion energy storage technologies.