scholarly journals NUCLEOPHILIC SUBSTITUTION OF NITRO GROUP IN 1-METHYL- 5-NITRO-1,2,4-TRIAZOLE BY DIAMINOGLYOXIME

2021 ◽  
pp. 95-100
Author(s):  
И.А. Крупнова ◽  
Г.Т. Суханов ◽  
К.К. Босов ◽  
А.Г. Суханова ◽  
Ю.В. Филиппова ◽  
...  
Keyword(s):  
Nitro Group ◽  
Single Molecule ◽  
Bioactive Compound ◽  
Reaction Products ◽  
Subsequent Reaction ◽  
Web Resource ◽  
Competitive Reactions ◽  
Pharmaceutical Substances ◽  
Pass Online ◽  
Online Web

Изучен процесс взаимодействия 1-метил-5-нитро-1,2,4-триазола с многоцентровым бифункциональным О-нуклеофилом – диаминоглиоксимом. Показано, что исходный субстрат вступает в реакцию SNipso-замещения нитрогруппы с гидроксильными группами О-нуклеофила с образованием биологически активного соединения, объединяющего в единой молекуле фармакофорные фрагменты различного типа – 1,2,4-триазоловые гетероциклы и NH2-группы. Процесс сопровождается конкурентными реакциями образования триазолона и продукта его дальнейшего взаимодействия с исходным субстратом. С помощью веб-ресурса PASS Online осуществлен компьютерный скрининг, показано, что исходный субстрат и продукты реакции могут выступать потенциальными фармацевтическими субстанциями. The reaction between 1-methyl-5-nitro-1,2,4-triazome and a concerted bifunctional О-nucleophile – diaminoglyoxime was explored herein. The starting substrate was shown to engage into the SNipso-substitution of the nitro group by the О-nucleophile hydroxyls to furnish a bioactive compound whose single molecule combines different-type pharmacophoric moieties – 1,2,4-triazole heterocycles and NH2groups. The process came amid competitive reactions to form triazolone and a product from its subsequent reaction with the starting substrate. The PASS Online web-resource was used to perform computer-aided screening, demonstrating that the starting substrate and the reaction products can serve as potential pharmaceutical substances.

Prediction of the Biological Activity Spectra of Organic Compounds Using the Pass Online Web Resource

2014 ◽  
Vol 50 (3) ◽  
pp. 444-457 ◽  
Author(s):  
D. A. Filimonov ◽  
A. A. Lagunin ◽  
T. A. Gloriozova ◽  
A. V. Rudik ◽  
D. S. Druzhilovskii ◽  
...  
Keyword(s):  
Biological Activity ◽  
Organic Compounds ◽  
Web Resource ◽  
Pass Online ◽  
Online Web

scholarly journals Prediction of the biological activity of N-vinyl-3 (5)-methylpyrazole and polymers based on it

2021 ◽  
pp. 15-17
Author(s):  
N. A. Lavrov ◽  
K. O. Samoylova
Keyword(s):  
Biological Activity ◽  
Web Resource ◽  
Pass Online ◽  
Online Web

The results of studies on the prediction of the biological activity of N-vinyl-3(5)-methylpyrazole (VMP) using the PASS Online web resource and the CurveExpert program are presented. The possibility of evaluating the biological activity of VMP polymers is shown. It is established that the monomer and polymers based on VMP have their own biological activity.

Mg-K-Fe fluid producing mineral reactions, metasomatism and microfabric development during formation of nodular sillimanite-gneiss in the middle crust

2021 ◽  
Author(s):  
Ane K. Engvik ◽  
Claudia A. Trepmann ◽  
Håkon Austrheim
Keyword(s):  
Stress Condition ◽  
White Mica ◽  
Ore Deposits ◽  
Preferred Orientation ◽  
Reaction Products ◽  
Subsequent Reaction ◽  
Crystallographic Preferred Orientation ◽  
Mineral Reaction ◽  
Metasomatic Fluid ◽  
Mineral Replacement

<p>The Proterozoic gneisses of the Bamble lithotectonic domain (south Norway) underwent intense scapolitisation caused by K- and Mg-rich fluids and extensive albitisation with formation of numerous ore deposits.</p><p>By detailed studies of mineral reaction fabrics we document release of the chemical active Mg, K and Fe-components forming the metasomatic fluid: Breakdown of biotite to muscovite releases K, Mg, Fe, Si and H<sub>2</sub>O. As reaction products tiny Fe-oxide needles are present in the transforming rock. H<sub>2</sub>O is reacting with K-feldspar to produce additional amounts of white mica and quartz. During a subsequent reaction muscovite is replaced to sillimanite again releasing quartz and a K-rich fluid. The reactions form the peculiar sillimanite-nodular quartzite, but also well-foliated sillimanite-mica gneiss.</p><p>Optical and EBSD microfabric studies reveal a shape preferred orientation for quartz, but despite of a pronounced foliation, quartz does not show a crystallographic preferred orientation. A crystallographic preferred orientation is present for mica and sillimanite. Coarse micas show sutured boundaries to quartz, implying low nucleation rates, no crystallographic or surface-energy control during growth and no obvious crystallographic relationship to quartz.</p><p>Our study illustrates the transformation of a quartzofeldspatic lithology into sillimanite-bearing quartzite. The mineral replacement and deformation show ongoing metamorphic reactions during deformation. The microfabric data indicates reaction at non-isostatic stress condition. The deduced mineral replacement reactions document a source of K-, Mg- and Fe-rich metasomatic fluids necessary to cause the pervasive scapolitisation and Fe-deposition in the area. The mineral reactions and deformation produce rocks with a new mineralogy and structure; an increased understanding of these processes is important for the modelling of crustal building and geological history.</p>

scholarly journals Thermal Decomposition and Thermal Reaction Process of PTFE/Al/MnO2 Fluorinated Thermite

Materials ◽  
2018 ◽  
Vol 11 (12) ◽  
pp. 2451 ◽  
Author(s):  
Jun Zhang ◽  
Junyi Huang ◽  
Xiang Fang ◽  
Yuchun Li ◽  
Zhongshen Yu ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Control Systems ◽  
Thermal Reaction ◽  
Reaction Process ◽  
Reaction Products ◽  
Subsequent Reaction ◽  
Comparison Results ◽  
Different Temperatures ◽  
Xrd Phase Analysis ◽  
Two Stages

To better understand the thermal decomposition and reaction process of a fluorine-containing powdery thermite, PTFE/Al/MnO2, reactions at different temperatures were investigated by the TG/DSC-MS technique. The corresponding reaction products were characterized with XRD phase analysis. Another three thermite materials, i.e., PTFE/Al, Al/MnO2, and PTFE/MnO2, were also prepared for comparison. Results showed that PTFE behaved as both oxidizer and reducer in PTFE/Al/MnO2 fluorinated thermite. The thermal decomposition and reaction process of as-fabricated ternary thermite could be divided into two stages—the mutual reaction between each of PTFE, Al, and MnO2 and the subsequent reaction produced between Al and Mn2O3/Mn3O4/MnF2. Compared with the three control systems, the specially designed ternary system possessed a shorter reaction time, a faster energy release rate, and a better heat release performance.

A comparison of the reactions of some ethyl N-Arylcarbamates with those of the corresponding acetanilides. I. Nitration

1985 ◽  
Vol 38 (5) ◽  
pp. 723 ◽  
Author(s):  
J Rosevear ◽  
JFK Wilshire
Keyword(s):  
Sulfuric Acid ◽  
Nitro Group ◽  
Sodium Nitrate ◽  
Competitive Reactions ◽  
Steric Factors ◽  
Concentrated Sulfuric Acid

The reactions of some ethyl N- arylcarbamates and of the corresponding acetanilides towards 1 equiv. of sodium nitrate in concentrated sulfuric acid at 0-5° have been compared with one another and have been found to exhibit significant differences. Except in the case of the unsubstituted analogues, nitration of the carbamates was found to occur significantly more quickly than that of the acetanilides as shown by ( i ) a representative competitive nitration, and (ii) the fact the carbamates containing a nitro group are nitrated smoothly whereas the corresponding nitroacetanilides are slow to react. On the basis of competitive reactions, it is suggested that this difference in reactivity is due to steric factors.

scholarly journals Single molecule analysis of bacterial polymerase chain reaction products in submicrometer fluidic channels

2007 ◽  
Vol 1 (3) ◽  
pp. 034105 ◽  
Author(s):  
Samuel M. Stavis ◽  
Stéphane C. Corgié ◽  
Benjamin R. Cipriany ◽  
Harold G. Craighead ◽  
Larry P. Walker
Keyword(s):  
Polymerase Chain Reaction ◽  
Single Molecule ◽  
Reaction Products ◽  
Chain Reaction ◽  
Polymerase Chain ◽  
Single Molecule Analysis

scholarly journals Synthesis and study of the reactivity of 1,1'-oxalyl di(2-methylimidazole) in reactions with N-nucleophiles

2020 ◽  
Vol 64 (10) ◽  
pp. 136-145
Author(s):  
Pyotr P. Purygin ◽  
◽  
Viktoriya D. Fedotova ◽  
Vitaly Yu. Alekseev ◽  
Yury P. Zarubin ◽  
...  
Keyword(s):  
Carboxylic Acids ◽  
Functional Groups ◽  
1H Nmr ◽  
Oxalyl Chloride ◽  
Chemical Shifts ◽  
Crystalline Substance ◽  
Reaction Products ◽  
Absorption Bands ◽  
Oncological Diseases ◽  
Pass Online

This article describes the synthesis of 1,1'-oxalyl di(2-methylimidazole), which was obtained in two stages. At the first stage of the synthesis, 1-trimethylsilyl-2-methylimidazole and oxalyl chloride were obtained. At the second stage of the synthesis, the target product was obtained by reacting 1-trimethylsilyl-2-methylimidazole with oxalyl chloride. The product was a dark crystalline substance, the yield of the final product was 83%. The structure of 1,1'-oxalyl di(2-methylimidazole) was confirmed by IR and 1H NMR spectroscopy. In the IR spectra, characteristic absorption bands were found, confirming the presence of the corresponding functional groups in the structure of the compound, in the 1H NMR spectrum, proton signals with characteristic chemical shifts for the corresponding functional groups were found. The PASS online software predicted the types of biological activity of the compound under study. The most probable possibilities of application in the treatment of urological diseases, diabetes mellitus, staphylococcal, oncological diseases, antiaggregatory action. For the 1,1'-oxalyl di(2-methylimidazole) molecule, 6 conformers were found, which were three pairs of enantioconformers in the Molecular Operating Environment 2009.10 software, for which the electrostatic potential, nucleophilic and electrophilic susceptibility surfaces were calculated in the SCIGRESS Modeling 3.1.4 software. It was shown that the interaction with nucleophilic reagents is most typical for the 1,1'-oxalyl di(2-methylimidazole) molecule. Calculations of the potential energy of the conformers of 1,1'-oxalyl di(2-methylimidazole) molecules have been carried out. Using 1,1'-oxalyl di(2-methylimidazole), the syntheses of acetanilide, benzanilide and diethylformamide were carried out. These syntheses were carried out in order to test the reactivity and the possibility of amide-type bond formation upon activation of the carboxyl group in carboxylic acids. The reactions were carried out in one stage without isolation of the intermediate 2-methylimidazolide of the corresponding carboxylic acid. In this case, the proposed reaction mechanism should be two-stage. Possible structures of reactants, transition states, and reaction products in the interaction of 1,1'-oxalyl di(2-methylimidazole) with carboxylic acids and amines have been calculated by methods of computational chemistry.

PREDICTION OF BIOLOGICAL ACTIVITY AND SYNTHESIS OF AZOMETHINE DERIVATIVES OF 2-AMINO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

2020 ◽  
Author(s):  
Алексей Сергеевич Чиряпкин ◽  
Иван Панайотович Кодониди ◽  
Александр Владимирович Ивченко ◽  
Лариса Ивановна Щербакова ◽  
Александр Алексеевич Глушко
Keyword(s):  
Biological Activity ◽  
Computer Prediction ◽  
Web Resource ◽  
Pass Online ◽  
Derivatives Of ◽  
The Web

В статье представлены результаты компьютерного прогноза биологи-ческой активности азаметинов 2-амино-4,5,6,7-тетрагидро-1-бензотиофен-3-карбоксамида в веб-ресурсе PASS Online. Согласно им моделируемые соединения обладают выраженной противораковой и антимикобактериальной активностями. Затем был осуществлен синтез исследуемых соединений. The article presents the results of computer prediction of the biological activity of azomethines of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide in the web resource PASS Online. According to them, the modeled compounds have pronounced anticancer and antimycobacterial activities. Then the synthesis of the studied compounds was carried out.

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