A5080356209- Chemical Reaction Mechanisms
- Free Radicals and Antioxidants
- DNA and Nucleic Acid Chemistry
- Inorganic and Organometallic Chemistry
- Synthesis and Characterization of Heterocyclic Compounds
- Synthesis and biological activity
- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Thermal and Kinetic Analysis
- Chemical Thermodynamics and Molecular Structure
- Advanced Battery Technologies Research
- Advanced Chemical Physics Studies
- Advanced Chemical Sensor Technologies
- Crystallography and molecular interactions
- Influenza Virus Research Studies
- Synthesis and Properties of Aromatic Compounds
- Carbon dioxide utilization in catalysis
- Synthesis and Biological Evaluation
- Synthesis and Reactions of Organic Compounds
- Fullerene Chemistry and Applications
- Electrochemical sensors and biosensors
- Synthesis of heterocyclic compounds
- Analytical Chemistry and Chromatography
- RNA and protein synthesis mechanisms
- Molecular Sensors and Ion Detection
Ufa Institute of Chemistry
2016-2025
Moscow Engineering Physics Institute
2022
Bashkir State University
2012-2020
Bashkir Scientific Research Institute of Petroleum Refining
2017-2019
In the present work we studied antiviral activity of home library monoterpenoid derivatives using pseudoviral systems our development, which have glycoproteins SARS-CoV-2 virus strains Wuhan and Delta on their surface. We found that borneol with a tertiary nitrogen atom can exhibit at early stages viral replication. order to search for potential binding sites ligands glycoprotein, carried out additional biological tests study inhibition re-receptor-binding domain protein S. For compounds...
The first-stage acid-base equilibrium of 5,5,6-trihydroxy-6-methyldihydropyrimidine-2,4(1
In 2022, the number of mpox cases spiked worldwide, leading to a surge in scientific research on members Orthopoxvirus genus and discovery new compounds exhibiting anti-orthopoxvirus activity. This work is devoted synthesis containing an adamantane fragment evaluation their activity against vaccinia virus, offering possible mechanism antiviral action synthesized agents. Among all studied derivatives, three (2, 4, 12) were found demonstrate highest activity, with most promising compound 2...
Respiratory syncytial virus (RSV) causes acute respiratory infections, thus, posing a serious threat to the health of infants, children, and elderly people. In this study, we have discovered series potent RSV entry inhibitors with (-)-borneol scaffold. The active compounds 3b, 5a, 5c, 7b, 9c, 10b, 10c, 14b were found exhibit activity against A strain A2 in HEp-2 cells. most substances, 3b (IC50 = 8.9 μM, SI 111) 5a 5.0 83), displayed more potency than known antiviral agent Ribavirin 80.0...
Abstract An enantioselective voltammetric sensory system based on glassy carbon electrodes modified by polyarylenephthalide composites of melamine and cyanuric acid using chemometric method principal component analysis for the recognition propranolol enantiomers was developed. It is shown that exhibit properties sensors. The molecular dynamics simulations interaction processes with show differences between voltammograms such are due to in energy hydrogen bonds formation enantiomeric...
Despite the fact that variola virus is considered eradicated, search for new small molecules with activity against orthopoxviruses remains an important task, especially in context of recent outbreaks monkeypox. As a result this work, number amides benzoic acids containing adamantane fragment were obtained. Most compounds demonstrated vaccinia virus, selectivity index SI = 18,214 leader compound 18a. The obtained derivatives also murine pox (250 ≤ 6071) and cowpox (125 3036). A correlation...
In this work, we evaluated the antiviral activity of Arbidol (Umifenovir) against SARS-CoV-2 using a pseudoviral system with glycoprotein S virus on its surface. order to search for binding sites protein virus, described alternative in RBD and ACE-2-RBD complex. As result our molecular dynamics simulations combined docking data, note following fact: wherever molecules bind, interaction latter affects structural flexibility protein. This may both change shape domain-enzyme interface simply...
Determining the oxidation potential (OP) of lithium-ion battery (LIB) electrolytes using theoretical methods will significantly speed up and simplify process creating a new generation high-voltage battery. The algorithm for calculating OP should be not only accurate but also fast. Our work proposes principles evaluating LIB by considering LiDFOB solutions with different salt concentrations in EC/DMC solvent mixtures. advantage compared to previous versions determination electrolyte used...
The synthesis of the products 1,3-propanesultone ring opening during its interaction with amides pyridinecarboxylic acids has been carried out. dependence yield reaction on position (ortho-, meta-, para-) substituent in heteroaromatic fragment and temperature condition was revealed. In contrast to meta- para-substituted substrates, involving ortho-derivatives at boiling point methanol unexpectedly led formation a salt. On basis spectroscopic, X-Ray, quantum-chemical calculation data, model...
Studying the self‐assembly of uracil derivatives has great importance for biochemistry and nanotechnology. For example, modification sorbent surfaces by 5‐hydroxy‐6‐methyluracil ( HMU ) enhances their adsorption activity. It is assumed that these changes are caused network‐like supramolecular associates derivative on surface. In present work, relative stabilities 15 hydrogen‐bonded dimers have been studied TPSSh / TZVP density functional theory method strengths noncovalent interactions...
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 algorithm for estimating both the oxidising and reducing potential electrolytes using molecular dynamics quantum chemistry techniques. This can help determine composition structure solvate complexes formed a salt dissolved in mixture solvents. To develop confirm efficiency algorithm, LiBF4 solutions binary mixtures ethylene...
The acidities of 18 5,6-substituted uracils have been numerically estimated as pKa values in terms three theoretical models. first scheme includes the calculation gas-phase acidity uracil with G3MP2B3 method and taking into account solvent effect using polarizable continuum approximation PCM(SMD)-TPSS/aug-cc-pVTZ. second model is one step implies free Gibbs energies hydrate complex (and its anion) 5 water molecules by TPSS/aug-cc-pVTZ method. This accounts for corresponding to both specific...
In this paper, we propose a computational scheme for the theoretical estimation of gas‐phase acidity uracil and its derivatives. The calculation acidities (р K а ) compounds under study was performed using quantum chemical calculations with composite G3MP2B3 method. solvent effect taken into account within polarizable continuum model density functional theory by Polarizable (solvate density) ‐ exchange Tao, Perdew, Staroverov, Scuseria We evaluated influence nonspecific solvation two...
To reveal the nature of interaction optical isomers propranolol with surface carbon paste electrodes modified by uracil, we performed a combined computational and experimental study. Our study comprised different modes complexation between uracil molecules covering electrode within two approaches: molecular dynamics simulation ( MD ) quantum mechanics (QM) modeling. A graphene layer was used as model electrode. The computations showed that modification enhanced selectivity toward D‐isomer...
The annual number of reported human cases flavivirus infections continues to increase. Measures taken by local healthcare systems and international organizations are not fully successful. In this regard, new approaches treatment prevention relevant. One promising approach is use monoclonal antibody preparations. mouse mAb 10H10 capable interacting with viruses belonging the genus Orthoflavivirus which pathogenic humans. ELISA molecular modeling data can indicate that recognizes fusion loop...