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Simplistic perylene-related compounds as inhibitors of tick-borne encephalitis virus reproduction
Bioorganic and Medicinal Chemistry Letters. 2020. Vol. 30. No. 10. Article 127100.
Slesarchuk N., Khvatov E., Chistov A., Proskurin G., Nikitin T., Lazarevich A., Ulanovskaya A., Ulashchik E., Orlov A., Jegorov A., Ustinov A., Tyurin Anton P., Shmanai V., Ishmukhametov A., Korshun V. A., Osolodkin D., Kozlovskaya L., Aralov A.
Rigid amphipathic fusion inhibitors are potent broad-spectrum antivirals based on the perylene scaffold, usually decorated with a hydrophylic group linked via ethynyl or triazole. We have sequentially simplified these structures by removing sugar moiety, then converting uridine to aniline, then moving to perylenylthiophenecarboxilic acids and to perylenylcarboxylic acid. All these polyaromatic compounds, as well as antibiotic heliomycin, still showed pronounced activity against tick-borne encephalitis virus (TBEV) with limited toxicity in porcine embryo kidney (PEK) cell line. 5-(Perylen-3-yl)-2-thiophenecarboxylic acid (5a) showed the highest antiviral activity with 50% effective concentration of approx. 1.6 nM.
Nersisyan A., Frontiers in Molecular Biosciences 2026 Vol. 13 Article 1995001
Antiviral activity is commonly summarized using endpoint measures such as EC50 or EC90, yet these quantities emerge from a dynamic biological system and depend on viral replication kinetics, host-cell properties, experimental design, and the assay used to quantify infection. Infectious-virus titers, viral RNA, infected-cell fractions, viability measurements, and immune readouts capture different components of the ...
Added: October 15, 2026
Тукачев Н. В., Bataev V., Abramenkov A. et al., Computational and Theoretical Chemistry 2016 No. 1080 P. 23–32
Electronic state calculations, such as equilibrium geometry parameters, harmonic vibrational frequencies and potential barriers to conformational transitions (as well as conformer energy differences in excited states), using ab initio methods, such as MP2, CCSD(T), CASSCF, CASPT2 and MRCI, were carried out on the formamide molecule in the ground (S0) and the lowest excited singlet (S1) ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2016 Vol. 177 P. 291–300
For conformers of the N-methylformamide (HCONHCH3) molecule, calculations of equilibrium geometry parameters, harmonic vibration frequencies, energy differences and potential barriers to conformational transitions were performed in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states. In the S0 state, the molecule exists in trans and cis stable conformations (having Cs symmetry). ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2017 Vol. 192 P. 30–41
For acetamide molecule (CH3CONH2) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states calculations of equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions (also conformer energy differences in excited states) using following ab initio methods: MP2, CCSD(T), CASSCF, CASPT2 and MRCI were performed. One-, two- and three-dimensional ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. A., Godunov I. A., Computational and Theoretical Chemistry 2017 Vol. 1113 P. 82–93
Equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions and conformer energy differences for N-methylacetamide (CH3CONHCH3) molecule in S0, S1 and T1 electronic states were calculated in MP2 (S0) and CASPT2 (S1, T1) levels of theory. It is known that there are two planar (or effectively planar) conformers of N-methylacetamide in the ground ...
Added: October 14, 2026
Тукачев Н. В., Maslennikov D., Sosorev A. et al., The Journal of Physical Chemistry Letters 2019 Vol. 10 No. 12 P. 3232–3239
Conformational space of polyphenylenevinylene oligomers is systematically investigated computationally at energies relevant for room temperature dynamics in a solvent and in a solid state. Our calculations show that optimal oligomer structures are essentially planar. However, lack of a deep minimum at the planar geometry allows for large molecular deformations even at very low temperatures. At ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Kuznetsov I. et al., Synthetic Metals 2020 Vol. 259 Article 116231
Four new conjugated polymers based on benzodithiophene, thiophene and 2,1,3-benzothiadiazole or 5,6-difluoro-2,1,3-benzothiadiazole were synthesized and investigated as absorber materials for organic photovoltaics. The effect of (bi)thiophene π-spacers and fluorine substitution on the physicochemical and optoelectronic properties of the polymers was revealed and correlations were drawn with their electrical characteristics in organic solar cells. In particular, ...
Added: October 14, 2026
Тукачев Н. В., Nuraliev M., Parashchuk O. et al., Journal of Chemical Physics 2020 Vol. 153 No. 17 Article 174303
Electron–phonon interaction strongly affects and often limits charge transport in organic semiconductors (OSs). However, approaches to its experimental probing are still in their infancy. In this study, we probe the local electron–phonon interaction (quantified by the charge-transfer reorganization energy) in small-molecule OSs by means of Raman spectroscopy. Applying density functional theory calculations to four series ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Nikitenko S. et al., Solar Energy 2020 Vol. 198 P. 605–611
One of the major challenges in the field of organic photovoltaics is associated with high-throughput manufacturing of efficient and stable organic solar cells. Practical realization of technologies for production of large-area organic solar cells requires the development of novel materials with a defined combination of properties ensuring sufficient reliability and scalability of the process in ...
Added: October 14, 2026
Тукачев Н. В., Klimovich I., Prudnov F. et al., Dyes and Pigments 2021 Vol. 185 Article 108899
A series of ten conjugated polymers incorporating in their molecular frameworks extended DADAD building blocks with thiophene donor (D) and either benzotriazole, benzoxadiazole, benzothiadiazole, difluorobenzothiadiazole or quinoxaline acceptor (A) units were synthesized and characterized. The optoelectronic properties of new polymers were computed and experimentally investigated revealing a good relationship, which can guide further rational design ...
Added: October 14, 2026
Тукачев Н. В., Sosorev A., Parashchuk O. et al., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 29 P. 15485–15491
Dynamic disorder manifested in fluctuations of charge transfer integrals considerably hinders charge transport in high-mobility organic semiconductors. Accordingly, strategies for suppression of the dynamic disorder are highly desirable. In this study, we suggest a novel promising strategy for suppression of dynamic disorder—tuning the molecular electrostatic potential. Specifically, we show that the intensities of the low-frequency ...
Added: October 14, 2026
Тукачев Н. В., González-Jiménez M., Ramakrishnan G. et al., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 23 P. 13250–13260
Low-frequency vibrations play an essential role in biomolecular processes involving DNA such as gene expression, charge transfer, drug intercalation, and DNA–protein recognition. However, understanding the vibrational basis of these mechanisms relies on theoretical models due to the lack of experimental evidence. Here we present the low-frequency vibrational spectra of G-quadruplexes (structures formed by four strands ...
Added: October 14, 2026
Тукачев Н. В., Mali G., Tassieri M. et al., Journal of the American Chemical Society, USA 2023 Vol. 145 No. 48 P. 26061–26067
On supercooling a liquid, the viscosity rises rapidly until at the glass transition it vitrifies into an amorphous solid accompanied by a steep drop in the heat capacity. Therefore, a pure homogeneous liquid is not expected to display more than one glass transition. Here we show that a family of single-component homogeneous molecular liquids, titanium ...
Added: October 14, 2026
Тукачев Н. В., Dubinets N. O., Dominskiy D. I. et al., Optical Materials 2024 Vol. 157 No. 2 P. 1–8
Donor-acceptor molecules exhibiting TADF are in the heart of third-generation OLEDs. In this study, we apply (TD)DFT and multiscale modelling to assess the reliability of these approaches for prediction of the emission properties of carbazole-triazine (Cz-TRZ) based TADF luminophores. We found that a series of hybrid and doubly hybrid functionals reproduce the experimentally observed trend ...
Added: October 14, 2026
Тукачев Н. В., Su L., Zhou Y. et al., Polymer 2025 Vol. 326 Article 128336
As the power conversion efficiency (PCE) of organic photovoltaics (OPVs) approximates the 19 % threshold, wide bandgap (WBG) polythiophenes (PTs) have gained increasing attention due to their simple chemical structures and ease of synthesis, making them promising candidates for large-scale production. However, the benchmark polymer poly(3-hexylthiophene) (P3HT) is limited by its high-lying HOMO energy level, which ...
Added: October 14, 2026
Тукачев Н. В., Liu X., Wang K. et al., INTERDISCIPLINARY MATERIALS 2026 Vol. 5 No. 1 P. 85–123
Hydrogen halide gases are one of the most wide-spread pollutants of atmosphere, which are generated by various industrial sectors or natural processes, and may dramatically affect human health above certain thresholds of exposure. Hence, it is critically important to develop effective sensing methods for these gases. Herein, we review the recent progress as well as ...
Added: October 14, 2026
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Батова О. Н., Савинецкая Л. Е., Проявка С. В. et al., Nature Conservation Research. Заповедная наука 2026 Т. 11 № 4 С. 25–39
Spermophilus suslicus is a threatened species listed in Red Data Books at all levels (from regional Red Data
Books to the IUCN Red List of Threatened Species), and it currently requires special conservation activity.
Over the past 30–50 years, its range has changed from continuous to mosaic, and its population has declined
everywhere. In 2015, in Russia experimental ...
Added: October 13, 2026
Temereva E., Zoologischer Anzeiger 2026 Vol. 325 P. 182–195
Brachiopoda is a group of animals, that is still insufficiently studied at the ultrastructural level, despite the significance of ultrastructure of tissues and organs for analysing the functional morphology, reconstructing the organisation and biology of numerous extinct brachiopods, and establishing relationships among major taxa. In the present study, we provide a revised reconstruction of the ...
Added: October 11, 2026
Shi R., Yu Y., Chibisov A., International Journal of Hydrogen Energy 2025 Vol. 107 P. 52–62
Cyanide containing wastewater can cause livestock death and reduce agricultural production and electrochemical reduction of cyanide (CNRR) is a promising way to eliminate its harm and turn waste into valuable products. However, the reaction mechanism and function of electrocatalysts for CNRR have not been fully understood yet. Herein we identify a two-dimensional (2D) conductive copper-organic ...
Added: October 11, 2026
Yin C., Fedorov A., Guo H. et al., Nature 2025 Vol. 648 No. 8094 P. 707–716
Herpes simplex virus 1 (HSV-1) and influenza A viruses (IAV) induce Z-form-nucleic-acid-binding protein 1 (ZBP1)-initiated cell death1,2,3,4,5,6,7,8. ZBP1 is activated by Z-RNA1,7,9, and the Z-RNAs that trigger ZBP1 during HSV-1 and IAV infections were assumed to be of viral origin1. Here, however, we show that host cell-encoded Z-RNAs are major and sufficient ZBP1-activating ligands after ...
Added: November 27, 2025
Khramchikhin A. V., Skryl’nikova M. A., Maxim A. Gureev et al., Molecules 2023 Vol. 28 No. 21 Article 7427
A novel method for synthesizing 1,2,4-triazole- and tetrazole-containing 4H-thiopyrano[2,3-b]quinolines using a new combination of the thio-Michael and aza-Morita–Baylis–Hillman reactions was developed. Target compounds were evaluated for their cytotoxicities and antiviral activities against influenza A/Puerto Rico/8/34 virus in MDCK cells. The compounds showed low toxicity, and some exhibited moderate antiviral activity. Molecular docking identified the M2 ...
Added: January 26, 2024
Sukhorukov G., Paramonov A., Lisak O. et al., PLoS Neglected Tropical Diseases 2023 Vol. 17 No. 3 Article e0011141
Tick-borne encephalitis virus (TBEV) is a flavivirus which causes an acute or sometimes chronic infection that frequently has severe neurological consequences, and is a major public health threat in Eurasia. TBEV is genetically classified into three distinct subtypes; however, at least one group of isolates, the Baikal subtype, also referred to as "886-84-like", challenges this ...
Added: April 8, 2023
Алов И. Н., Байдуж М. И., Goncharov R. et al., Смоленск: Универсум, 2022.
Данна книга является пионерным исследованием, описывающим распространение Covid-19 в регионах России. Коллектив авторов исследует этот феномен в глобальном (на фоне мирового опыта распространения и борьбы с пандемией), региональном и муниципальном аспектах, разбирая особенности каждой из трех волн пандемии. Для обеспечения достоверности выводов использован широкий круг статистической, нормативной, правовой и медийной информации. Результаты исследования, выполненные по гранту РФФИ ...
Added: March 16, 2023