В журнале Pharmaceuticals (IF 5,863) опубликована статья с участием сотрудников Института: к.х.н. О.В. Саломатиной (снс, ЛФАВ), А.А. Охиной (мнс, ЛФАВ), к.х.н. А.Д. Рогачева (снс, ЛФАВ) и чл.-корр. РАН, д.х.н., проф. Н.Ф. Салахутдинова (зав. отделом медицинской химии)

Novel Soloxolone Amides as Potent Anti-Glioblastoma Candidates: Design, Synthesis, In Silico Analysis and Biological Activities
In Vitro and In Vivo

В журнале  Dalton Transactions (IF 4,39) опубликована статья с участием сотрудников Института   П.М. Калетиной (мнс ЛМР), к.х.н. И.К. Шундриной (снс ЛЭАСМ, снс ГТ) и д.ф.-м.н., проф. Е.Г. Багрянской (директор НИОХ):

Hybrid iron(ii) phthalocyaninatoclathrochelates with a terminal reactive vinyl group and their organo-inorganic polymeric derivatives: synthetic approaches, X-ray structures and copolymerization with styrene

В журнале Journal of Luminescence (IF 3,599) опубликована статья с участием сотрудников
Института: М.А.Панфилова (аспирант, м.н.с. ЛФ) и к.х.н. А.Ю. Воробьева (зав.лаб, с.н.с ЛФ)

Photophysical properties of BODIPYs with sterically-hindered nitrophenyls in meso-position

Highlights

• We describe a new family of BODIPY dyes with sterically-hindered nitrophenyls in meso-position.

• Photonic properties of novel compounds are characterized, including the fluorescent quantum yield and lifetime and photoinduced singlet oxygen luminescence.

• Drastically different results are obtained for molecules with only small changes in substituents.

• The influence of molecular structure on the optical properties is investigated and explained with quantum chemical calculations.

Abstract

During recent years, the BODIPY core became a popular scaffold for designing of dyes with desirable properties. In this paper, we extend the library of possible modification of BODIPYs, presenting experimental data for a new family meso-substituted with nitrophenyl groups. We also present quantum chemical calculations, which complement the experimental data and give additional insight in the underlying photochemical and photophysical processes. Optical properties of novel compounds are characterized. It is shown that the fluorescence quantum yield and the efficiency of singlet oxygen generation differs by two orders of magnitude across the family. In aqueous solution, red-shifted fluorescence emission band is detected, corresponding to aggregates. This band has shorter decay time and wide excitation spectrum. We show that photolysis is not accompanied by the release of nitric oxide (NO) which was observed earlier for some dyes with nitrophenyl substituents. The experimental data presented in this paper may be useful for further designing of BODIPY dyes and NO photodonors.

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На сайте журнала  Advanced Electronic Materials,   (IF 7,295) опубликована статья с участием сотрудников Института:  - к.х.н.М.С. Казанцева (завлаб ЛОЭ) и к.х.н. А.А. Сониной (снс, ЛОЭ))

Luminescent High-Mobility 2D Organic Semiconductor Single Crystals

Roman S. Fedorenko, Alexey V. Kuevda, Vasiliy A. Trukhanov, Vladislav G. Konstantinov, Andrey Yu. Sosorev, Alina A. Sonina, Maxim S. Kazantsev, Nikolay M. Surin,Souren Grigorian,Oleg V. Borshchev,Sergey A. Ponomarenko,Dmitry Yu. Paraschuk

Abstract

2D organic semiconductor single crystals comprising one or a few molecular layers of macroscopic lateral sizes are ideal materials for ultrathin, flexible, and transparent field-effect devices—a platform for transistors and sensors. In recent years, these 2D materials have demonstrated high performance not inferior to their 3D counterparts. However, light emissive properties of 2D organic semiconductor single crystals have not yet been reported, and a combination of high charge-carrier mobility and bright luminescence in one material is still a challenge for 2D organic optoelectronics. Emissive high-mobility 2D organic semiconductor based on a [1]benzothieno[3,2-b]benzothiophene (BTBT)-derivative, 2,7-bis(4-decylphenyl)[1]benzothieno[3,2-b][1]benzothiophene (DPBTBT), is presented here. DPBTBT molecules self-organize in large-area ultrathin single-crystalline films consisting of one or a few molecular layers. These 2D single crystals perfectly suit as an active layer of organic field-effect transistors in full accordance with Shockley's model and uniquely combine the high charge-carrier mobility reaching 7.5 cm² V^–1 s^–1 with prominent light emissive properties, which allow a demonstration of the first 2D organic light-emitting transistor. The high charge-carrier mobility and thermal stability of the crystalline phases, pronounced luminescence, and good shelf-life stability suggest that emissive BTBT-type molecules are a promising avenue for 2D organic optoelectronics.

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В журнале  Physical Chemistry Chemical Physics,   (IF 3,945) опубликована статья с участием сотрудников Института:  Н.Б. Асанбаевой (мнс, ЛМР), к.х.н. О.Ю. Рогожниковой (снс, ГИТР), к.х.н. Д.В. Трухина(снс, ГИТР), к.х.н. В.М. Тормышева(снс, рук. ГИТР), к.х.н. А.Н Марьясова (снс, ЛМР), к.х.н. А.М. Генаева (снс, ЛМР), к.х.н. А.В. Шернюкова (снс, ЛМР), Г.Е. Сальникова (снс, ЛМР)  и д.ф.-м.н., проф. Е.Г. Багрянской (Директор НИОХ)

Application of W-band ¹⁹F electron nuclear double resonance (ENDOR) spectroscopy to distance measurement using a trityl spin probe and a fluorine label

N. B. Asanbaeva, A. A. Sukhanov, A. A. Diveikina, O. Y. Rogozhnikova, D. V. Trukhin, V. M. Tormyshev, A. S. Chubarov,  A. G. Maryasov,  A. M. Genaev, A. V. Shernyukov, G. E. Salnikov, A. A. Lomzov,  D. V. Pyshnyi and E. G. Bagryanskaya

doi: 10.1039/D1CP05445G

Abstract

Recently, Marina Bennati and coworkers (M. Bennati et al., Angew. Chem., Int. Ed., 2020, 59, 373–379., M. Bennati et al., J. Magn. Reson., 2021, 333, 107091) proposed to use electron nuclear double resonance (ENDOR) spectroscopy in the W-band for a pair of labels, nitroxide and ¹⁹F, for measurements of short (0.5–1.0 nm) distances in biomolecules. In our paper, we investigated the suitability of high-field ENDOR spectroscopy in the W-band for pairs of triarylmethyl and fluorine labels using five newly synthesized model compounds. It is shown that the application of strong magnetic fields allows distinguishing nuclear frequencies of ¹⁹F and protons with sufficient resolution. On the one hand, in contrast to nitroxides, for triarylmethyl radicals, it is not necessary to obtain spectra in different orientations owing to low g-factor anisotropic and long electron spin relaxation times of triarylmethyls. On the other hand, the size of the triarylmethyl radical is substantially larger than that of nitroxide and comparable with measured distances. We theoretically analyzed the suitability of the dipole–dipole approach for triarylmethyl to be used in a ¹⁹F ENDOR experiment and determined limitations of this approach. Finally, for comparison, we performed paramagnetic relaxation enhancement (PRE) NMR on the same compounds. In addition, we applied this approach to study the process of a thiol exchange between molecules of triarylmethyl-labeled and ¹⁹F-labeled human serum albumin (HSA).

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В журнале Toxics,  (IF 4,146) опубликована статья с участием сотрудников Института  -

к.х.н. О.В. Ардашова (снс, ЛФАВ), д.х.н., проф. РАН К.П. Волчо (гнс, ЛФАВ)  и чл.-корр. РАН, д.х.н., проф. Н.Ф. Салахутдинова (зав. отделом медицинской химии)

MPTP-Treated Zebrafish Recapitulate ‘Late-Stage’ Parkinson’s-like Cognitive Decline

Alim A. O. Bashirzade, Sergey V. Cheresiz, Alisa S. Belova, Alexey V. Drobkov, Anastasiia D. Korotaeva, Soheil Azizi-Arani, Amirhossein Azimirad, Eric Odle, Emma-Yanina V. Gild, Oleg V. Ardashov, Konstantin P. Volcho, Dmitrii V. Bozhko, Vladislav O. Myrov, Sofia M. Kolchanova, Aleksander I. Polovian, Georgii K. Galumov, Nariman F. Salakhutdinov, Tamara G. Amstislavskaya and Allan V. Kalueff

 
(This article belongs to the Special Issue Fish Models for Human Toxicology)

Abstract

The zebrafish is a promising model species in biomedical research, including neurotoxicology and neuroactive drug screening. 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) evokes degeneration of dopaminergic neurons and is commonly used to model Parkinson’s disease (PD) in laboratory animals, including zebrafish. However, cognitive phenotypes in MPTP-evoked experimental PD models remain poorly understood. Here, we established an LD₅₀ (292 mg/kg) for intraperitoneal MPTP administration in adult zebrafish, and report impaired spatial working memory (poorer spontaneous alternation in the Y-maze) in a PD model utilizing fish treated with 200 µg of this agent. In addition to conventional behavioral analyses, we also employed artificial intelligence (AI)-based approaches to independently and without bias characterize MPTP effects on zebrafish behavior during the Y-maze test. These analyses yielded a distinct cluster for 200-μg MPTP (vs. other) groups, suggesting that high-dose MPTP produced distinct, computationally detectable patterns of zebrafish swimming. Collectively, these findings support MPTP treatment in adult zebrafish as a late-stage experimental PD model with overt cognitive phenotypes. View Full-Text

Keywords: 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP); zebrafish; Parkinson’s disease; inhibitory avoidance task; spontaneous alternation; artificial intelligence

 

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В журнале The Journal of Organic Chemistry,  (IF 4,354I) опубликована статья с участием сотрудников Института  - к.х.н.М.С. Казанцева (завлаб ЛОЭ) и к.х.н. А.А. Сониной (снс, ЛОЭ):

P₂O₅-Promoted Cyclization of Di[aryl(hetaryl)methyl] Malonic Acids as a Pathway to Fused Spiro[4.4]nonane-1,6-Diones

Abstract

Conventional spiro-linked conjugated materials are attractive for organic optoelectronic applications due to the unique combination of their optical and electronic properties. However, spiro-linked conjugated materials with conjugation extension directed along the main axis of the molecule are still only rare examples among the vast number of spiro-linked conjugated materials. Herein, the synthesis, leading to π-extended spiro-linked conjugated materials─spiro[4.4]nonane-1,6-diones and spiro[5.5]undecane-1,7-diones─has been developed and optimized. The proposed design concept starts from readily available malonic esters and contains several steps: double alkylation of malonic ester with bromomethylaryl(hetaryl)s; conversion of a malonic ester into the corresponding malonic acid; electrophilic spirocyclization of the latter into the annulated spiro[4.4]nonane-1,6-dione or spiro[5.5]undecane-1,7-dione in the presence of phosphorus pentoxide. On the basis of these insights, the developed method yielded spiro-linked conjugated cores fused with benzene, thiophene, and naphthalene, decorated with active halogen atoms. The structures of the synthesized spirocycles were determined by single-crystal X-ray diffraction analysis. Benzene fused spiro[4.4]nonane-1,6-dione decorated with bromine atoms was transformed into V-shape phenylene-thiophene co-oligomer type spirodimers via Stille coupling. The spiro-bis(4-n-dodecylphenyl)-2,2′-bithiophene derivative possessed high photoluminescence properties in both solution and solid state with a photoluminescence quantum yield (PL QY) of 38%.

 

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В журнале  Physical Chemistry Chemical Physics,   (IF 3,945) опубликована статья с участием сотрудников Института:  к.х.н. Л.В. Политанской (завлаб, ЛИНИРР), к.х.н. Ю.Ф. Полиенко (снс. ЛАС), к.х.н. В.М. Тормышева (снс, рук. ГИТР) и д.ф.-м.н., проф. Е.Г. Багрянской (Директор НИОХ)

Fullerene-based triplet spin labels: methodology aspects for pulsed dipolar EPR spectroscopy

Ivan O. Timofeev, Larisa V. Politanskaya, Evgeny V. Tretyakov, Yuliya F. Polienko, Victor M. Tormyshev, Elena G. Bagryanskaya, Olesya A. Krumkacheva and Matvey V. Fedin

doi: 10.1039/D1CP05545C

Abstract

Triplet states of photoexcited organic molecules are promising spin labels with advanced spectroscopic properties for pulsed dipolar electron paramagnetic resonance (PD EPR) spectroscopy. Recently proposed triplet fullerene labels have shown great potential for double electron–electron resonance (DEER) distance measurements as “observer spins” due to a high quantum yield of the triplet state, hyperpolarization and relatively narrow EPR spectra. Here, we demonstrate the applicability of fullerene labels to other PD EPR techniques, such as relaxation induced dipolar modulation enhancement (RIDME) and laser induced magnetic dipolar spectroscopy (LaserIMD). In particular, a specific contaminating signal in LaserIMD experiments was observed, explained and mitigated. Comparative analyses of the signal-to-noise (SNR) ratios were performed for all employed methods. DEER on the fullerene–triarylmethyl pair shows the best performance, which allows state-of-the-art DEER acquisition at 100 nM with a SNR of ∼35 within reasonable 42 hours.

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В журнале Dalton Transactions (IF 4,39) опубликована статья с участием сотрудников Института   Е.Б. Николаенковой (нс ЛГетс) и В.П. Кривопалова (снс ЛГетс):

Near-infrared emitting copper(I) complexes with a pyrazolylpyrimidine ligand: exploring relaxation pathways

В журнале  Physical Chemistry Chemical Physics,   (IF 3,945) опубликована статья с участием сотрудников Института:  к.х.н. Т.А. Вагановой (снс, ЛГетС) и  д.х.н. Е.В. Малыхина (гнс. ЛГетС)

How do electron donating substituents affect the electronic structure, molecular topology, vibrational properties and intra- and intermolecular interactions of polyhalogenated pyridines?

doi: 10.1039/D1CP05956D

Abstract

Seven polyhalogenated pyridine derivatives bearing an amino or a hydroxyl group, either at the ortho or para position, were studied using a combined experimental and computational approach. The presence of an electron donating substituent strongly impacted on the geometry, electronic structure, electrostatic properties, molecular topology and vibrational characteristics of these compounds compared to the corresponding polyhalogenated pyridines. In particular the attention was focused on changes in wavenumbers, force constants and intensity of the seven in-plane Ring Normal Modes (RNMs). Due to the nature and position of the substituents, intra- and intermolecular interactions also underwent dramatic modifications, as revealed using Natural Bond Orbital (NBO) analysis, Non-Covalent Interaction (NCI) analysis and Atom-In-Molecule (AIM) theory. Raman and FT-IR spectra of these seven compounds were also collected in solid phase and rationalised by the simulated spectra for hydrogen bonding and/or π–π stacking based homodimers. The present study provides a strategy not only for the vibrational characterisation for the individual compounds, but also for shedding light on the ways of molecular packing in the molecular crystals or cocrystals involving these compounds.

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