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Борисевич, София Станиславовна

Организационные подразделения

Организационная единица

Институт интеллектуальных кибернетических систем

Цель ИИКС и стратегия развития - это подготовка кадров, способных противостоять современным угрозам и вызовам, обладающих знаниями и компетенциями в области кибернетики, информационной и финансовой безопасности для решения задач разработки базового программного обеспечения, повышения защищенности критически важных информационных систем и противодействия отмыванию денег, полученных преступным путем, и финансированию терроризма.

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Борисевич

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София Станиславовна

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Determining the Oxidation Stability of Electrolytes for Lithium-Ion Batteries Using Quantum Chemistry and Molecular Dynamics
(2024) Evshchik, E. Y.; Borisevich, S. S.; Ilyina, M. G.; Khamitov,E. M.; Борисевич, София Станиславовна; Ильина, Маргарита Григорьевна
Determining the oxidation potential (OP) of lithium-ion battery (LIB) electrolytes using theoretical methods will significantly speed up and simplify the process of creating a new generation high-voltage battery. The algorithm for calculating OP should be not only accurate but also fast. Our work proposes theoretical principles for evaluating the OP of LIB electrolytes by considering LiDFOB solutions with different salt concentrations in EC/DMC solvent mixtures. The advantage of the new algorithm compared to previous versions of the theoretical determination of the oxidation potential of electrolyte solutions used in lithium-ion batteries for calculations of statistically significant complexes, the structure of which was determined by the molecular dynamics method. This approach significantly reduces the number of atomicў??molecular systems whose geometric parameters need to be optimized using quantum chemical methods. Due to this, it is possible to increase the speed of calculations and reduce the power requirements of the computer performing the calculations. The theoretical calculations included a set of approaches based on the methods of classical molecular mechanics and quantum chemistry. To select statistically significant complexes that can make a significant contribution to the stability of the electrochemical system, a thorough analysis of molecular dynamics simulation trajectories was performed. Their geometric parameters (including oxidized forms) were optimized by QM methods. As a result, oxidation potentials were assessed, and their dependence on salt concentration was described. Here, we once again emphasize that it is difficult to obtain, by calculation methods, the absolute OP values that would be equal (or close) to the OP values estimated by experimental methods. Nevertheless, a trend can be identified. The results of theoretical calculations are in full agreement with the experimental ones.
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The Nitro Group Reshapes the Effects of Pyrido[3,4-g]quinazoline Derivatives on DYRK/CLK Activity and RNA Splicing in Glioblastoma Cells
(2024) Borisevich, S. S.; Aksinina,T. E.; Ilyina, M. G.; Shender,V. O.; Борисевич, София Станиславовна; Ильина, Маргарита Григорьевна
Serine-threonine protein kinases of the DYRK and CLK families regulate a variety of vital cellular functions. In particular, these enzymes phosphorylate proteins involved in pre-mRNA splicing. Targeting splicing with pharmacological DYRK/CLK inhibitors emerged as a promising anticancer strategy. Investigation of the pyrido[3,4-g]quinazoline scaffold led to the discovery of DYRK/CLK binders with differential potency against individual enzyme isoforms. Exploring the structureў??activity relationship within this chemotype, we demonstrated that two structurally close compounds, pyrido[3,4-g]quinazoline-2,10-diamine 1 and 10-nitro pyrido[3,4-g]quinazoline-2-amine 2, differentially inhibited DYRK1-4 and CLK1-3 protein kinases in vitro. Unlike compound 1, compound 2 efficiently inhibited DYRK3 and CLK4 isoenzymes at nanomolar concentrations. Quantum chemical calculations, docking and molecular dynamic simulations of complexes of 1 and 2 with DYRK3 and CLK4 identified a dramatic difference in electron donor-acceptor properties critical for preferential interaction of 2 with these targets. Subsequent transcriptome and proteome analyses of patient-derived glioblastoma (GBM) neurospheres treated with 2 revealed that this compound impaired CLK4 interactions with spliceosomal proteins, thereby altering RNA splicing. Importantly, 2 affected the genes that perform critical functions for cancer cells including DNA damage response, p53 signaling and transcription. Altogether, these results provide a mechanistic basis for the therapeutic efficacy of 2 previously demonstrated in in vivo GBM models.
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QC and MD Modelling for Predicting the Electrochemical Stability Window of Electrolytes: New Estimating Algorithm
(2022) Dobrovolsky, Y. A.; Ilyina, M. G.; Khamitov, E. M.; Borisevich, S. S.; Ильина, Маргарита Григорьевна; Хамитов, Эдуард Маратович; Борисевич, София Станиславовна
The electrolyte is an important component of lithium-ion batteries, especially when it comes to cycling high-voltage cathode materials. In this paper, we propose an algorithm for estimating both the oxidising and reducing potential of electrolytes using molecular dynamics and quantum chemistry techniques. This algorithm can help to determine the composition and structure of the solvate complexes formed when a salt is dissolved in a mixture of solvents. To develop and confirm the efficiency of the algorithm, LiBF4 solutions in binary mixtures of ethylene carbonate (EC)/dimethyl carbonate (DMC) and sulfolane (SL)/dimethyl carbonate (DMC) were studied. The structure and composition of the complexes formed in these systems were determined according to molecular dynamics. Quantum chemical estimation of the thermodynamic and oxidative stability of solvate complexes made it possible to establish which complexes make the most significant contribution to the electrochemical stability of the electrolyte system. This method can also be used to determine the additive value of the oxidation and reduction potentials of the electrolyte, along with the contribution of each complex to the overall stability of the electrolyte. Theoretical calculations were confirmed experimentally in the course of studying electrolytes by step-by-step polarisation using inert electrodes. Thus, the main aim of the study is to demonstrate the possibility of using the developed algorithm to select the optimal composition and solvent ratio to achieve predicted redox stability.
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Structural Features of Statistically Significant Complexes Formed in the 0.5 mol/kg LiDFOB SL/DMC System
(2023) Evshchik, E. Y.; Ilyina, M. G.; Khamitov, E. M.; Borisevich, S. S.; Ильина, Маргарита Григорьевна; Хамитов, Эдуард Маратович; Борисевич, София Станиславовна
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New Inhibitors of Respiratory Syncytial Virus (RSV) Replication Based on Monoterpene-Substituted Arylcoumarins
(2023) Khomenko, T. M.; Shtro, A. A.; Galochkina, A. V.; Nikolaeva, Y. V.; Borisevich, S. S.; Борисевич, София Станиславовна
Respiratory syncytial virus (RSV) causes annual epidemics of respiratory infection. Usually harmless to adults, the RSV infection can be dangerous to children under 3 years of age and elderly people over 65 years of age, often causing serious problems, even death. At present, there are no vaccines and specific chemotherapeutic agents for the treatment of this disease, so the search for low-molecular weight compounds to combat RSV is a challenge. In this work, we have shown, for the first time, that monoterpene-substituted arylcoumarins are efficient RSV replication inhibitors at low micromolar concentrations. The most active compound has a selectivity index of about 200 and acts most effectively at the early stages of infection. The F protein of RSV is a potential target for these compounds, which is also confirmed by molecular docking and molecular dynamics simulation data.
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Pre-Pandemic Cross-Reactive Immunity against SARS-CoV-2 among Siberian Populations
(2023) Shaprova, O. N.; Shanshin, D. V.; Kolosova, E. A.; Borisevich, S. S.; Soroka, A. A.; Борисевич, София Станиславовна; Сорока, Артем Александрович
In December 2019, a new coronavirus, SARS-CoV-2, was found to in Wuhan, China. Cases of infection were subsequently detected in other countries in a short period of time, resulting in the declaration of the COVID-19 pandemic by the World Health Organization (WHO) on 11 March 2020. Questions about the impact of herd immunity of pre-existing immune reactivity to SARS-CoV-2 on COVID-19 severity, associated with the immunity to seasonal manifestation, are still to be resolved and may be useful for understanding some processes that precede the emergence of a pandemic virus. Perhaps this will contribute to understanding some of the processes that precede the emergence of a pandemic virus. We assessed the specificity and virus-neutralizing capacity of antibodies reacting with the nucleocapsid and spike proteins of SARS-CoV-2 in a set of serum samples collected in October and November 2019, before the first COVID-19 cases were documented in this region. Blood serum samples from 799 residents of several regions of Siberia, Russia, (the Altai Territory, Irkutsk, Kemerovo and Novosibirsk regions, the Republic of Altai, Buryatia, and Khakassia) were analyzed. Sera of non-infected donors were collected within a study of seasonal influenza in the Russian Federation. The sample collection sites were located near the flyways and breeding grounds of wild waterfowl. The performance of enzyme-linked immunosorbent assay (ELISA) for the collected sera included the usage of recombinant SARS-CoV-2 protein antigens: full-length nucleocapsid protein (CoVN), receptor binding domain (RBD) of S-protein and infection fragment of the S protein (S5-6). There were 183 (22.9%) sera reactive to the S5-6, 270 (33.8%) sera corresponding to the full-length N protein and 128 (16.2%) sera simultaneously reactive to both these proteins. Only 5 out of 799 sera had IgG antibodies reactive to the RBD. None of the sera exhibited neutralizing activity against the nCoV/Victoria/1/2020 SARS-CoV-2 strain in Vero E6 cell culture. The data obtained in this study suggest that some of the population of the analyzed regions of Russia had cross-reactive humoral immunity against SARS-CoV-2 before the COVID-19 pandemic started. Moreover, among individuals from relatively isolated regions, there were significantly fewer reliably cross-reactive sera. The possible significance of these data and impact of cross-immunity to SARS-CoV-2 on the prevalence and mortality of COVID-19 needs further assessment.
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Whether Molecular Dynamics Methods Can Explain Different Activities of Stereoisomers Against Respiratory Syncytial Virus or Not?
(2024) Borisevich, S. S.; Volcho, K. P.; Salakhutdinov, N. F.; Борисевич, София Станиславовна
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Conjugates of amiridine and thiouracil derivatives as effective inhibitors of butyrylcholinesterase with the potential to block β-amyloid aggregation
(2024) Khudina, O. G.; Grishchenko, M. V.; Makhaeva, G. F.; Kovaleva, N. V; Borisevich, S. S.; Борисевич, София Станиславовна