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41.
Natalia A. Romanova Maria A. Fritz Dr. Kaichin Chang Dr. Nadezhda B. Tamm Dr. Alexey A. Goryunkov Prof. Lev N. Sidorov Dr. Chuanbao Chen Prof. Shangfeng Yang Prof. Erhard Kemnitz Prof. Sergey I. Troyanov 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(35):11707-11716
Trifluoromethylation of a higher fullerene mixture with CF3I was performed in ampoules at 550 °C. HPLC separation followed by crystal growth and X‐ray diffraction study resulted in the structure elucidation of nine CF3 derivatives of D2d‐C84 (isomer 23). The molecular structures of C84(23)(CF3)4, C84(23)(CF3)8, C84(23)(CF3)10, C84(23)(CF3)12, two isomers of C84(23)(CF3)14, two isomers of C84(23)(CF3)16, and C84(23)(CF3)18 were discussed in terms of their addition patterns and the relative formation energies. Extensive theoretical DFT calculations were performed to identify the most stable molecular structures. It was found that the addition of CF3 groups to the C84(23) fullerene is governed by two main rules: no additions in positions of triple hexagon junctions and predominantly para additions in C6(CF3)2 hexagons on the fullerene cage. The only exception with an isolated CF3 group in C84(23)(CF3)12 is discussed in more detail. 相似文献
42.
Zaitseva Elvira R. Sokolov Anatolii I. Mikhaylov Andrey A. Baleeva Nadezhda S. Baranov Mikhail S. Smirnov Alexander Yu. 《Chemistry of Heterocyclic Compounds》2022,58(8-9):477-480
Chemistry of Heterocyclic Compounds - A methodology was developed for the synthesis of phenylspiro[imidazole-4,3'-thiochroman]ones by treatment of [2-(benzylsulfanyl)-benzylidene]imidazolones... 相似文献
43.
Ivan V. Smolyaninov Georgy K. Fukin Nadezhda T. Berberova Andrey I. Poddelsky 《Molecules (Basel, Switzerland)》2021,26(8)
A new series of triphenylantimony(V) 3-alkylthio/arylthio-substituted 4,6-di-tert-butylcatecholates of the type (3-RS-4,6-DBCat)SbPh3, where R = n-butyl (1), n-hexyl (2), n-octyl (3), cyclopentyl (4), cyclohexyl (5), benzyl (6), phenyl (7), and naphthyl-2 (8), were synthesized from the corresponding catechol thioethers and Ph3SbBr2 in the presence of a base. The crystal structures of 1, 2, 3, and 5 were determined by single-crystal X-ray analysis. The coordination polyhedron of 1–3 is better described as a tetragonal pyramid with a different degree of distortion, while that for 5- was a distorted trigonal bipyramid (τ = 0.014, 0.177, 0.26, 0.56, respectively). Complexes demonstrated different crystal packing of molecules. The electrochemical oxidation of the complexes involved the catecholate group as well as the thioether linker. The introduction of a thioether fragment into the aromatic ring of catechol ligand led to a shift in the potential of the “catechol/o-semiquinone” redox transition to the anodic region, which indicated the electron-withdrawing nature of the RS group. The radical scavenging activity of the complexes was determined in the reaction with DPPH radical. 相似文献
44.
Aldar A. Munkuev Evgenii S. Mozhaitsev Arina A. Chepanova Evgeniy V. Suslov Dina V. Korchagina Olga D. Zakharova Ekaterina S. Ilina Nadezhda S. Dyrkheeva Alexandra L. Zakharenko Jhannes Reynisson Konstantin P. Volcho Nariman F. Salakhutdinov Olga I. Lavrik 《Molecules (Basel, Switzerland)》2021,26(11)
Tyrosyl-DNA phosphodiesterase 1 (Tdp1) is a promising target for anticancer therapy due to its ability to counter the effects topoisomerase 1 (Top1) poison, such as topotecan, thus, decreasing their efficacy. Compounds containing adamantane and monoterpenoid residues connected via 1,2,4-triazole or 1,3,4-thiadiazole linkers were synthesized and tested against Tdp1. All the derivatives exhibited inhibition at low micromolar or nanomolar concentrations with the most potent inhibitors having IC50 values in the 0.35–0.57 µM range. The cytotoxicity was determined in the HeLa, HCT-116 and SW837 cancer cell lines; moderate CC50 (µM) values were seen from the mid-teens to no effect at 100 µM. Furthermore, citral derivative 20c, α-pinene-derived compounds 20f, 20g and 25c, and the citronellic acid derivative 25b were found to have a sensitizing effect in conjunction with topotecan in the HeLa cervical cancer and colon adenocarcinoma HCT-116 cell lines. The ligands are predicted to bind in the catalytic pocket of Tdp1 and have favorable physicochemical properties for further development as a potential adjunct therapy with Top1 poisons. 相似文献
45.
Istakova O. I. Konev D. V. Goncharova O. A. Medvedeva T. O. Devillers C. H. Vorotyntsev M. A. 《Russian Journal of Electrochemistry》2021,57(3):264-272
Russian Journal of Electrochemistry - Methodology based on a combination of experimental data obtained by in situ methods of spectroelectrochemistry and electrochemical quartz crystal microbalance... 相似文献
46.
N. I. Medvedeva I. R. Shein O. Yu. Gutina A. L. Ivanovskiĭ 《Physics of the Solid State》2007,49(12):2298-2302
The structural, electronic, and magnetic properties and the enthalpy of formation of iron borocementites Fe3C1?x Bx (x= 0, 0.25, 0.50, 0.75, 1.00) are analyzed using ab initio calculations in the framework of the electron density functional theory. It is found that the unit cell parameter a of the orthorhombic lattice increases linearly and the parameters b and c decrease as the boron concentration increases. The density of states at the Fermi level changes only slightly, and the main variations in the band structure occur in the region of the bottom of the valence bands. The magnetic moment of the iron atoms and the total magnetization and stability of the Fe3C1?x Bx phases increase linearly with an increase in the boron concentration. 相似文献
47.
Pyranoside‐into‐Furanoside Rearrangement: New Reaction in Carbohydrate Chemistry and Its Application in Oligosaccharide Synthesis
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Dr. Vadim B. Krylov Dmitry A. Argunov Dmitry Z. Vinnitskiy Stella A. Verkhnyatskaya Dr. Alexey G. Gerbst Dr. Nadezhda E. Ustyuzhanina Dr. Andrey S. Dmitrenok Prof. Dr. Johannes Huebner Prof. Dr. Otto Holst Prof. Dr. Hans‐Christian Siebert Prof. Dr. Nikolay E. Nifantiev 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(50):16516-16522
Great interest in natural furanoside‐containing compounds has challenged the development of preparative methods for their synthesis. Herein a novel reaction in carbohydrate chemistry, namely a pyranoside‐into‐furanoside (PIF) rearrangement permitting the transformation of selectively O‐substituted pyranosides into the corresponding furanosides is reported. The discovered process includes acid‐promoted sulfation accompanied by rearrangement of the pyranoside ring into a furanoside ring followed by solvolytic O‐desulfation. This process, which has no analogy in organic chemistry, was shown to be a very useful tool for the synthesis of furanoside‐containing complex oligosaccharides, which was demonstrated by synthesizing disaccharide derivatives α‐D ‐Galp‐(1→3)‐β‐D ‐ Galf ‐OPr, 3‐O‐s ‐lactyl‐β‐D ‐ Galf ‐(1→3)‐β‐D ‐Glcp‐OPr, and α‐L ‐ Fucf ‐(1→4)‐β‐D ‐GlcpA‐OPr related to polysaccharides from the bacteria Klebsiella pneumoniae and Enterococcus faecalis and the brown seaweed Chordaria flagelliformis. 相似文献
48.
Nadezhda A. Shcherbina Anna V. Pomogaeva Anna S. Lisovenko Igor V. Kazakov Nikita Yu. Gugin Olesya V. Khoroshilova Yuri V. Kondrat'ev Alexey Y. Timoshkin 《无机化学与普通化学杂志》2020,646(13):873-881
Complexes formed by interaction of E(C6F5)3 (E = B, Al, Ga, In) with excess of acetonitrile (AN) were structurally characterized. Quantum chemical computations indicate that for Al(C6F5)3 and In(C6F5)3 the formation of a complex of 1:2 composition is more advantageous than for B(C6F5)3 and Ga(C6F5)3, in line with experimental observations. Formation of the solvate [Al(C6F5)3 · 2AN] · AN is in agreement with predicted thermodynamic instability of [Al(C6F5)3 · 3AN]. Tensimetry study of B(C6F5)3 · CH3CN reveals its stability in the solid state up to 197 °C. With the temperature increase, the complex undergoes irreversible thermal decomposition with pentafluorobenzene formation. 相似文献
49.
Maria A. Tikhonova Nadezhda G. Tikhonova Michael V. Tenditnik Marina V. Ovsyukova Anna A. Akopyan Nina I. Dubrovina Tamara G. Amstislavskaya Elena K. Khlestkina 《Molecules (Basel, Switzerland)》2020,25(22)
Functional nutrition is a valuable supplementation to dietary therapy. Functional foods are enriched with biologically active substances. Plant polyphenols attract particular attention due to multiple beneficial properties attributed to their high antioxidant and other biological activities. We assessed the effect of grape polyphenols on the life span of C57BL/6 mice and on behavioral and neuroinflammatory alterations in a transgenic mouse model of Parkinson disease (PD) with overexpression of the A53T-mutant human α-synuclein. C57BL/6 mice were given a dietary supplement containing grape polyphenol concentrate (GPC—1.5 mL/kg/day) with drinking water from the age of 6–8 weeks for life. Transgenic PD mice received GPC beginning at the age of 10 weeks for four months. GPC significantly influenced the cumulative proportion of surviving and substantially augmented the average life span in mice. In the transgenic PD model, the grape polyphenol (GP) diet enhanced memory reconsolidation and diminished memory extinction in a passive avoidance test. Behavioral effects of GP treatment were accompanied by a decrease in α-synuclein accumulation in the frontal cortex and a reduction in the expression of neuroinflammatory markers (IBA1 and CD54) in the frontal cortex and hippocampus. Thus, a GP-rich diet is recommended as promising functional nutrition for aging people and patients with neurodegenerative disorders. 相似文献
50.
Anna Tashchilova Nadezhda Podoplelova Alexey Sulimov Danil Kutov Ivan Ilin Mikhail Panteleev Khidmet Shikhaliev Svetlana Medvedeva Nadezhda Novichikhina Andrey Potapov Vladimir Sulimov 《Molecules (Basel, Switzerland)》2022,27(4)
In the modern world, complications caused by disorders in the blood coagulation system are found in almost all areas of medicine. Thus, the development of new, more advanced drugs that can prevent pathological conditions without disrupting normal hemostasis is an urgent task. The blood coagulation factor XIIa is one of the most promising therapeutic targets for the development of anticoagulants based on its inhibitors. The initial stage of drug development is directly related to computational methods of searching for a lead compound. In this study, docking followed by quantum chemical calculations was used to search for noncovalent low-molecular-weight factor XIIa inhibitors in a focused library of druglike compounds. As a result of the study, four low-molecular-weight compounds were experimentally confirmed as factor XIIa inhibitors. Selectivity testing revealed that two of the identified factor XIIa inhibitors were selective over the coagulation factors Xa and XIa. 相似文献