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1.
Nataliya A. Sanina Arina A. Starostina Andrey N. Utenyshev Pavel V. Dorovatovskii Nina S. Emelyanova Vladimir B. Krapivin Victor B. Luzhkov Viktoriya A. Mumyatova Anastasiya A. Balakina Alexei A. Terentiev Sergey M. Aldoshin 《Molecules (Basel, Switzerland)》2022,27(20)
In this work a new donor of nitric oxide (NO) with antibacterial properties, namely nitrosyl iron complex of [Fe(C6H5C-SNH2)2(NO)2][Fe(C6H5C-SNH2)(S2O3)(NO)2] composition (complex I), has been synthesized and studied. Complex I was produced by the reduction of the aqueous solution of [Fe2(S2O3)2(NO)2]2− dianion by the thiosulfate, with the further treatment of the mixture by the acidified alcohol solution of thiobenzamide. Based on the structural study of I (X-ray analysis, quantum chemical calculations by NBO and QTAIM methods in the frame of DFT), the data were obtained on the presence of the NO…NO interactions, which stabilize the DNIC dimer in the solid phase. The conformation properties, electronic structure and free energies of complex I hydration were studied using B3LYP functional and the set of 6–31 + G(d,p) basis functions. The effect of an aquatic surrounding was taken into account in the frame of a polarized continuous model (PCM). The NO-donating activity of complex I was studied by the amperometry method using an “amiNO-700” sensor electrode of the “inNO Nitric Oxide Measuring System”. The antibacterial activity of I was studied on gram-negative (Escherichia coli) and gram-positive (Micrococcus luteus) bacteria. Cytotoxicity was studied using Vero cells. Complex I was found to exhibit antibacterial activity comparable to that of antibiotics, and moderate toxicity to Vero cells. 相似文献
2.
Eugene P. Kramarova Sophia S. Borisevich Edward M. Khamitov Alexander A. Korlyukov Pavel V. Dorovatovskii Anastasia D. Shagina Konstantin S. Mineev Dmitri V. Tarasenko Roman A. Novikov Alexey A. Lagunin Ivan Boldyrev Aiarpi A. Ezdoglian Natalia Yu. Karpechenko Tatiana A. Shmigol Yuri I. Baukov Vadim V. Negrebetsky 《Molecules (Basel, Switzerland)》2022,27(21)
The synthesis of the products of the 1,3-propanesultone ring opening during its interaction with amides of pyridinecarboxylic acids has been carried out. The dependence of the yield of the reaction products on the position (ortho-, meta-, para-) of the substituent in the heteroaromatic fragment and temperature condition was revealed. In contrast to the meta- and para-substituted substrates, the reaction involving ortho-derivatives at the boiling point of methanol unexpectedly led to the formation of a salt. On the basis of spectroscopic, X-Ray, and quantum-chemical calculation data, a model of the transition-state, as well as a mechanism for this alkylation reaction of pyridine carboxamides with sultone were proposed in order to explain the higher yields obtained with the nicotinamide and its N-methyl analog compared to ortho or meta parents. Based on the analysis of ESP maps, the positions of the binding sites of reagents with a potential complexing agent in space were determined. The in silico evaluation of possible biological activity showed that the synthetized compounds revealed some promising pharmacological effects and low acute toxicity. 相似文献
3.
Artem S. Agarkov Anna A. Nefedova Elina R. Gabitova Alexander S. Ovsyannikov Syumbelya K. Amerhanova Anna P. Lyubina Alexandra D. Voloshina Pavel V. Dorovatovskii Igor A. Litvinov Svetlana E. Solovieva Igor S. Antipin 《Molecules (Basel, Switzerland)》2022,27(22)
A series of new thiazolo[3,2-a]pyrimidines different by aryl substituents in 2 and 5 positions are synthesized and characterized in solution as well as in the crystalline phase using 1H and 13C NMR-, IR-spectroscopies, mass-spectrometry methods, and single crystal X-ray diffraction (SCXRD). The SCXRD study revealed the role of intermolecular H-bonding in the formation of supramolecular architectures (racemic monomers, centrosymmetric racematic dimers, or homochiral 1D chains) of obtained thiazolo[3,2-a]pyrimidines derivatives depending on solvents (aprotic DMSO or protic EtOH) used upon the crystallization process. Moreover, the in vitro study of cytotoxicity toward different tumor cells showed their high or moderate efficiency with moderate cytotoxicity against normal liver cells which allows to consider the obtained thiazolo[3,2-a]pyrimidine derivatives as promising candidates for application as antitumor agents. 相似文献
4.
Hybrid Silsesquioxane/Benzoate Cu7-Complexes: Synthesis,Unique Cage Structure,and Catalytic Activity
Alexey N. Bilyachenko Victor N. Khrustalev Evgenii I. Gutsul Anna Y. Zueva Alexander A. Korlyukov Lidia S. Shulpina Nikolay S. Ikonnikov Pavel V. Dorovatovskii Dmitri Gelman Elena S. Shubina Georgiy B. Shulpin 《Molecules (Basel, Switzerland)》2022,27(23)
A series of phenylsilsesquioxane-benzoate heptacopper complexes 1–3 were synthesized and characterized by X-ray crystallography. Two parallel routes of toluene spontaneous oxidation (into benzyl alcohol and benzoate) assisted the formation of the cagelike structure 1. A unique multi-ligation of copper ions (from (i) silsesquioxane, (ii) benzoate, (iii) benzyl alcohol, (iv) pyridine, (v) dimethyl-formamide and (vi) water ligands) was found in 1. Directed self-assembly using benzoic acid as a reactant afforded complexes 2–3 with the same main structural features as for 1, namely heptanuclear core coordinated by (i) two distorted pentameric cyclic silsesquioxane and (ii) four benzoate ligands, but featuring other solvate surroundings. Complex 3 was evaluated as a catalyst for the oxidation of alkanes to alkyl hydroperoxides and alcohols to ketones with hydrogen peroxide and tert-butyl hydroperoxide, respectively, at 50 °C in acetonitrile. The maximum yield of cyclohexane oxidation products as high as 32% was attained. The oxidation reaction results in a mixture of cyclohexyl hydroperoxide, cyclohexanol, and cyclohexanone. Upon the addition of triphenylphosphine, the cyclohexyl hydroperoxide is completely converted to cyclohexanol. The specific regio- and chemoselectivity in the oxidation of n-heptane and methylcyclohexane, respectively, indicate the involvement of of hydroxyl radicals. Complex 3 exhibits a high activity in the oxidation of alcohols. 相似文献
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6.
Dyachenko I. V. Dyachenko V. D. Dorovatovskii P. V. Khrustalev V. N. Nenajdenko V. G. 《Russian Chemical Bulletin》2021,70(11):2145-2155
Russian Chemical Bulletin - The tandem Knoevenagel—Michael—intramolecular ammonolysis—alkylation reaction was used to synthesize functionalized tetrahydropyridones. The molecular... 相似文献
7.
Linko R. V. Ryabov M. A. Strashnov P. V. Polyanskaya N. A. Davydov V. V. Dorovatovskii P. V. Khrustalev V. N. 《Russian Journal of General Chemistry》2020,90(10):1869-1877
Russian Journal of General Chemistry - Data on the structure and properties of charge transfer complexes of nitro derivatives of 9,10-phenanthrenequinone (acceptor) with phenanthrene (donor) were... 相似文献
8.
Lyudmila Kayukova Anna Vologzhanina Pavel Dorovatovskii Gulnur Baitursynova Elmira Yergaliyeva Ayazhan Kurmangaliyeva Zarina Shulgau Sergazy Adekenov Zhanar Shaimerdenova Kydymolla Akatan 《Molecules (Basel, Switzerland)》2022,27(7)
Nitrobenzenesulfochlorination of β-aminopropioamidoximes leads to a set of products depending on the structure of the initial interacting substances and reaction conditions. Amidoximes, functionalized at the terminal C atom with six-membered N-heterocycles (piperidine, morpholine, thiomorpholine and phenylpiperazine), as a result of the spontaneous intramolecular heterocyclization of the intermediate reaction product of an SN2 substitution of a hydrogen atom in the oxime group of the amidoxime fragment by a nitrobenzenesulfonyl group, produce spiropyrazolinium ortho- or para-nitrobenzenesulfonates. An exception is ortho-nitrobenzenesulfochlorination of β-(thiomorpholin-1-yl)propioamidoxime, which is regioselective at room temperature, producing two spiropyrazolinium salts (ortho-nitrobezenesulfonate and chloride), and regiospecific at the boiling point of the solvent, when only chloride is formed. The para-Nitrobezenesulfochlorination of β-(benzimidazol-1-yl)propioamidoxime, due to the reduced nucleophilicity of the aromatic β-amine nitrogen atom, is regiospecific at both temperatures, and produces the O-para-nitrobenzenesulfochlorination product. The antidiabetic screening of the new nitrobezenesulfochlorination amidoximes found promising samples with in vitro α-glucosidase activity higher than the reference drug acarbose. 1H-NMR spectroscopy and X-ray analysis revealed the slow inversion of six-membered heterocycles, and experimentally confirmed the presence of an unfavorable stereoisomer with an axial N–N bond in the pyrazolinium heterocycle. 相似文献
9.
Butvina V. G. Kuzmin A. V. Spivak A. V. Safonov O. G. Lazarenko V. A. Dorovatovskii P. V. 《Crystallography Reports》2022,67(7):1114-1121
Crystallography Reports - The structure of a potassium compound with the chemical formula K0.90Ti5.16Cr2.94Fe2.54Mg0.87Al0.22Mn0.30O19 has been investigated by single-crystal X-ray diffraction... 相似文献
10.
Polyakov K. M. Mordkovich N. N. Safonova T. N. Antipov A. N. Okorokova N. A. Dorovatovskii P. V. Veiko V. P. 《Crystallography Reports》2021,66(5):786-790
Crystallography Reports - Crystals of mutants of uridine phosphorylase from Shewanella oneidensis MR-1 at the active-site threonine residue were obtained, and the three-dimensional structures of... 相似文献