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31.
Artem V. Sharov Tatyana M. Burkhanova Tugba Taskn Tok Maria G. Babashkina Damir A. Safin 《International journal of molecular sciences》2022,23(3)
In this work, we report in-depth computational studies of three plausible tautomeric forms, generated through the migration of two acidic protons of the N4-hydroxylcytosine fragment, of molnupiravir, which is emerging as an efficient drug to treat COVID-19. The DFT calculations were performed to verify the structure of these tautomers, as well as their electronic and optical properties. Molecular docking was applied to examine the influence of the structures of the keto-oxime, keto-hydroxylamine and hydroxyl-oxime tautomers on a series of the SARS-CoV-2 proteins. These tautomers exhibited the best affinity behavior (−9.90, −7.90, and −9.30 kcal/mol, respectively) towards RdRp-RTR and Nonstructural protein 3 (nsp3_range 207–379-MES). 相似文献
32.
R. R. Safin 《Chemistry and Technology of Fuels and Oils》2009,45(6):448-453
A method is proposed and realized for simulating the formation of colloidal sulfur during condensation from the gas phase.
Calculations have been performed on the optimal parameters of the condensation, which increase the proportion of extracted
sulfur from the gas phase and produce dispersed colloidal particles of size 0.5–5 μm, which produces dense structures of sulfur
clusters. 相似文献
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34.
Direct Catalytic Oxidation of Hydrogen Sulfide 总被引:1,自引:0,他引:1
E. V. Konshenko A. V. Balaev F. R. Ismagilov S. I. Spivak R. R. Safin 《Chemistry and Technology of Fuels and Oils》2001,37(3):212-218
Hydrogen sulfide– containing natural gases are considered a fundamental source for obtaining elemental sulfur due to depletion of natural reserves. The basic industrial method of extraction of hydrogen sulfide from natural gases with production of elemental sulfur is the Claus method. The method of partial catalytic oxidation of hydrogen sulfide, which does not require preliminary treatment of the gases and concentration of the hydrogen sulfide, is more promising. This method is being increasingly used in industry. 相似文献
35.
Ghodrat Mahmoudi Maria G. Babashkina Waldemar Maniukiewicz Farhad Akbari Afkhami Bharath Babu Nunna Fedor I. Zubkov Aleksandra L. Ptaszek Dariusz W. Szczepanik Mariusz P. Mitoraj Damir A. Safin 《International journal of molecular sciences》2021,22(10)
In this work, we report solvent-induced complexation properties of a new N2S2 tetradentate bis-thiosemicarbazone ligand (H2LI), prepared by the condensation of 4-phenylthiosemicarbazide with bis-aldehyde, namely 2,2’-(ethane-1,2-diylbis(oxy)dibenzaldehyde, towards nickel(II). Using ethanol as a reaction medium allowed the isolation of a discrete mononuclear homoleptic complex [NiLI] (1), for which its crystal structure contains three independent molecules, namely 1-I, 1-II, and 1-III, in the asymmetric unit. The doubly deprotonated ligand LI in the structure of 1 is coordinated in a cis-manner through the azomethine nitrogen atoms and the thiocarbonyl sulfur atoms. The coordination geometry around metal centers in all the three crystallographically independent molecules of 1 is best described as the seesaw structure. Interestingly, using methanol as a reaction medium in the same synthesis allowed for the isolation of a discrete mononuclear homoleptic complex [Ni(LII)2] (2), where LII is a monodeprotonated ligand 2-(2-(2-(2-(dimethoxymethyl)phenoxy)ethoxy)benzylidene)-N-phenylhydrazine-1-carbothioamide (HLII). The ligand LII was formed in situ from the reaction of LI with methanol upon coordination to the metal center under synthetic conditions. In the structure of 2, two ligands LII are coordinated in a trans-manner through the azomethine nitrogen atom and the thiocarbonyl sulfur atom, also yielding a seesaw coordination geometry around the metal center. The charge and energy decomposition scheme ETS-NOCV allows for the conclusion that both structures are stabilized by a bunch of London dispersion-driven intermolecular interactions, including predominantly N–H∙∙∙S and N–H∙∙∙O hydrogen bonds in 1 and 2, respectively; they are further augmented by less typical C–H∙∙∙X (where X = S, N, O, π), CH∙∙∙HC, π∙∙∙π stacking and the most striking, attractive long-range intermolecular C–H∙∙∙Ni preagostic interactions. The latter are found to be determined by both stabilizing Coulomb forces and an exchange-correlation contribution as revealed by the IQA energy decomposition scheme. Interestingly, the analogous long-range C–H∙∙∙S interactions are characterized by a repulsive Coulomb contribution and the prevailing attractive exchange-correlation constituent. The electron density of the delocalized bonds (EDDB) method shows that the nickel(II) atom shares only ~0.8|e| due to the σ-conjugation with the adjacent in-plane atoms, demonstrating a very weak σ-metalloaromatic character. 相似文献
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39.
Marinela M. D?rtu Yves Boland Damien Gillard Bernard Tinant Koen Robeyns Damir A. Safin Eamonn Devlin Yiannis Sanakis Yann Garcia 《International journal of molecular sciences》2013,14(12):23597-23613
The crystal structures of two mononuclear Cu(II) NH2trz complexes [Cu(NH2trz)4(H2O)](AsF6)2 (I) and [Cu(NH2trz)4(H2O)](PF6)2 (II) as well as two coordination polymers [Cu(μ2-NH2trz)2Cl]Cl·H2O (III) and [Cu(μ2-NH2trz)2Cl] (SiF6)0.5·1.5H2O (IV) are presented. Cationic 1D chains with bridging bis-monodentate μ2-coordinated NH2trz and bridging μ2-coordinated chloride ligands are present in III and IV. In these coordination polymers, the Cu(II) ions are strongly antiferromagnetically coupled with J = −128.4 cm−1 for III and J = −143 cm−1 for IV (H = −J∑SiSi+1), due to the nature of the bridges between spin centers. Inter-chain interactions present in the crystal structures were taken into consideration, as well as g factors, which were determined experimentally, for the quantitative modeling of their magnetic properties. 相似文献
40.
A. R. Safin 《Russian Electrical Engineering》2013,84(1):51-55
The development of simulation model for a tram traction electric drive with asynchronous motors using the MATLAB program in the SimPowerSystems application is considered. 相似文献