scholarly journals Synthesis and Properties of Bisthiadiazoles with Ethyl and Butyl Spacers

2020 ◽  
Vol 20 (4) ◽  
pp. 27-34
Author(s):  
Yu. V. Suvorova ◽  
E. A. Petukhova ◽  
E. A. Danilova ◽  
D. V. Tyurin
Keyword(s):  
Mass Spectrometry ◽  
Liquid Crystal ◽  
Reaction Time ◽  
Ir Spectroscopy ◽  
Biological Activities ◽  
Preparative Method ◽  
Synthesis Conditions ◽  
Crystal Properties ◽  
Macroheterocyclic Compounds ◽  
Selection Of

This article is devoted to a selection of the most effective preparative method for the synthesis of bis(5-amino-1,3,4-thiadiazole-2-yl)alkanes. These compounds are binuclear diamines consisting of symmetrical 1,3,4-thiadiazole fragments connected by alkyl spacers of various lengths. The structures of the obtained compounds were determined by IR spectroscopy, mass-spectrometry and elemental analysis. The possibility of using these molecules as precursors for the synthesis of macroheterocyclic compounds with expended coordination cavity consisting of six small cycles was demonstrated. Optimal synthesis conditions of bis(5-amino-1,3,4-thiadiazole-2-yl)ethane and bis(5-amino-1,3,4-thiadiazole-2-yl)butane were found by variation of reaction time and temperature. Virtual screening of the obtained compounds was carried out in order to predict antibacterial and biological activities as well as toxic properties of the targeted products. On the basis of the known literature data on polynuclear diamines, the exhibition of the liquid crystal properties of the synthesized molecules is supposed.

scholarly journals Synthesis of superabsorbent hydrogel based on starch copolymers and methods for their preparation

2021 ◽  
pp. 38-43
Keyword(s):  
Thermal Analysis ◽  
Differential Thermal Analysis ◽  
Reaction Time ◽  
Ir Spectroscopy ◽  
Water Absorption ◽  
Superabsorbent Hydrogel ◽  
Synthesis Conditions ◽  
Molar Ratios ◽  
Degree Of Swelling ◽  
Molecular Ratios

The aim of this work is to synthesize and study a superabsorbent hydrogel based on starch copolymers. The optimal synthesis conditions have been determined and studies have been carried out on the effect of the molar ratios of the starting materials on the water absorption of the synthesized hydrogel. In the course of research, the optimum copolymerization temperature was 60 °C, and the reaction time was 3 hours. As a result of the study, a hydrogel was synthesized with a starch: acrylamide: bentonite ratio of 10 : 9 : 0.8, respectively. The resulting hydrogel was investigated by IR spectroscopy and differential thermal analysis. The influence of the molecular ratios of starch and acrylamide, as well as the concentration of the initiator, binder and bentonite, affecting the degree of swelling of the synthesized hydrogel, has been studied

COMPLEXES OF IZOTHIADIAZOLE-CONTAINING BROMONITROSUBSTITUTED THREE UNITS PRODUCT WITH D-METALS (NI, CO, ZN)

2018 ◽  
Vol 61 (12) ◽  
pp. 68-73 ◽  
Author(s):  
Tatyana V. Кudayarova ◽  
Marina A. Tyutina ◽  
Еlena А. Danilova
Keyword(s):  
Mass Spectrometry ◽  
Ir Spectroscopy ◽  
Atomic Absorption ◽  
Organic Solvents ◽  
Elemental Analysis ◽  
Absorption Analysis ◽  
Spectroscopy Data ◽  
High Solubility ◽  
Good Convergence ◽  
Macroheterocyclic Compounds

This work is continuation of synthesis researches of substituted macroheterocyclic compounds with 1,2,4-thiadiazole fragments. Data of synthesis of complexes with divalent d-metals (Ni, Co, Zn) on the basis of received earlier brominenitrosubstituted isothiadiazole three-unit product are presented. Complexes of BAB-type product consisting 1,2,4-thiadiazole and bromine-nitro-isoindole fragments were received by interaction 3,5-bis-[5(6)-bromine-6(5)-nitro-3-iminoizoindolin-1-ilidenamiino]-1,2,4-thiadiazol with acetates of d-metals in 2-ethoxyethanol at 100 ºC for 2 h. After the reaction the mixture was poured into water and precipitate was filtered and washed with 5 % ammonia, water and hot organic solvents (acetone, methanol, dimethylformamide, pyridine). Yield of target products was 18 – 28 %. The resulting complexes are dark brown powders with high solubility in alcohols, DMF, insoluble in water, dichloromethane and hexane. The structures of products were established by data of mass spectrometry, elemental analysis, UV-vis and IR spectroscopy. Data of MALDI-TOF mass spectrometry showed that complexes with metal of three-unit product with 1,2,4-thiadiazole fragment were isolated as monohydrate by analogy with literary for 1,3,4-thiadiazole. Data of atomic absorption analysis with good convergence of the experimental and calculated values confirmed monohydrate structure these products. These complexes of three-unit products will be used for synthesis of new various substituted macroheterocycles with 1,2,4-thiadiazole fragments. <span style="opacity: 0;"> . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . </span>  

Methodology to detect oxidised phospholipids and their relevance in disease

2021 ◽  
Author(s):  
Ahilanandan Dushianthan ◽  
Anthony Postle
Keyword(s):  
Mass Spectrometry ◽  
Direct Evidence ◽  
Biological Activities ◽  
Complex Mixture ◽  
Future Research ◽  
Membrane Phospholipids ◽  
Disease States ◽  
Phospholipid Species ◽  
Selection Of

Unsaturated membrane phospholipids are susceptible to oxidation, either by reactive oxygen species or enzymatically, to generate a complex mixture of peroxy and hydroxyl species. They can then spontaneously decompose to truncated oxidised phospholipids composed of aldehyde, carboxyl and hydroxyl species of five to nine carbon atoms chain length, many of which exhibit potent biological activities. In addition, aldehydes can form Schiff's base reactions with protein lysines to form oxidised lipid:protein adducts. While a selection of oxidised phospholipids have been characterised in detail by a range of mass spectrometry techniques, including direct infusion and liquid chromatography mass spectrometry, there are relatively few reports of comprehensive analyses of oxidised phospholipids in disease states. Oxidised phospholipid species are widely thought to be central to the pathology of many diseases, but there is relatively little direct evidence to confirm this in vivo. This review provides an overview of the various analytical methodologies and then summarises their application to examples of chronic and acute disease, cardiovascular disease and acute respiratory distress syndrome, respectively. It highlights the gaps in information and indicates directions for future research.

Synthesis, Characterization and Antiproliferative Activity Assessment of a Novel 1H-5-mercapto-1,2,4 Triazole Derivative

2017 ◽  
Vol 68 (4) ◽  
pp. 745-747 ◽  
Author(s):  
Marius Mioc ◽  
Sorin Avram ◽  
Vasile Bercean ◽  
Mihaela Balan Porcarasu ◽  
Codruta Soica ◽  
...  
Keyword(s):  
Antiproliferative Activity ◽  
Biological Activities ◽  
Cancer Cell Line ◽  
Vascular Endothelial ◽  
Triazole Derivative ◽  
Activity Assessment ◽  
Wide Range ◽  
Specific Receptors ◽  
Endothelial Growth Factor ◽  
Selection Of

Angiogenesis plays an important function in tumor proliferation, one of the main angiogenic promoters being the vascular endothelial growth factor (VEGF) which activates specific receptors, particularly VEGFR-2. Thus, VEGFR-2 has become an essential therapeutic target in the development of new antitumor drugs. 1,2,4-triazoles show a wide range of biological activities, including antitumor effect, which was documented by numerous reports. In the current study the selection of 5-mercapto-1,2,4-triazole structure (1H-3-styryl-5-benzylidenehydrazino-carbonyl-methylsulfanil-1,2,4-triazole, Tz3a.7) was conducted based on molecular docking that emphasized it as suitable ligand for VEGFR-2 and EGFR1 receptors. Compound Tz3a.7 was synthesized and physicochemically and biologically evaluated thus revealing a moderate antiproliferative activity against breast cancer cell line MDA-MB-231.

scholarly journals (2S,3R,6R)-2-[(R)-1-Hydroxyallyl]-4,4-dimethoxy-6-methyltetrahydro-2H-pyran-3-ol

Molbank ◽  
10.3390/m1140 ◽  
2020 ◽  
Vol 2020 (2) ◽  
pp. M1140
Author(s):  
Jack Bennett ◽  
Paul Murphy
Keyword(s):  
Mass Spectrometry ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
13C Nmr ◽  
Conjugate Addition ◽  
13C Nmr Spectroscopy ◽  
One Pot ◽  
1H And 13C Nmr ◽  
Esi Mass Spectrometry ◽  
The One

(2S,3R,6R)-2-[(R)-1-Hydroxyallyl]-4,4-dimethoxy-6-methyltetrahydro-2H-pyran-3-ol was isolated in 18% after treating the glucose derived (5R,6S,7R)-5,6,7-tris[(triethylsilyl)oxy]nona-1,8-dien-4-one with (1S)-(+)-10-camphorsulfonic acid (CSA). The one-pot formation of the title compound involved triethylsilyl (TES) removal, alkene isomerization, intramolecular conjugate addition and ketal formation. The compound was characterized by 1H and 13C NMR spectroscopy, ESI mass spectrometry and IR spectroscopy. NMR spectroscopy was used to establish the product structure, including the conformation of its tetrahydropyran ring.

Accelerating the optimization of enzyme-catalyzed synthesis conditions via machine learning and reactivity descriptors

2021 ◽  
Author(s):  
Zhongyu Wan ◽  
Quan-De Wang ◽  
Dongchang Liu ◽  
Jinhu Liang
Keyword(s):  
Machine Learning ◽  
Optimal Synthesis ◽  
Human Knowledge ◽  
Crucial Importance ◽  
Reactivity Descriptors ◽  
Synthesis Conditions ◽  
Wide Range ◽  
Synthesis Reactions ◽  
Selection Of

Enzyme-catalyzed synthesis reactions are of crucial importance for a wide range of applications. An accurate and rapid selection of optimal synthesis conditions is crucial and challenging for both human knowledge...

scholarly journals Exploring the Structural Chemistry of Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 149-163
Author(s):  
Duncan Micallef ◽  
Liana Vella-Zarb ◽  
Ulrich Baisch
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Hydrogen Bonding ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Room Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray Diffraction ◽  
X Ray

N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.

scholarly journals Ocimum campechianum Mill. from Amazonian Ecuador: Chemical Composition and Biological Activities of Extracts and Their Main Constituents (Eugenol and Rosmarinic Acid)

Molecules ◽  
2020 ◽  
Vol 26 (1) ◽  
pp. 84
Author(s):  
Massimo Tacchini ◽  
Monica Paulina Echeverria Guevara ◽  
Alessandro Grandini ◽  
Immacolata Maresca ◽  
Matteo Radice ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Pseudomonas Syringae ◽  
Rosmarinic Acid ◽  
Plant Protection ◽  
Biological Activities ◽  
Radical Scavenger ◽  
Radical Scavenger Activity ◽  
Antioxidant Agents ◽  
Scavenger Activity

The essential oil (EO), the methanolic (MeOH), and the 70% ethanolic (70% EtOH) extracts obtained from the aerial parts of Ocimum campechianum Mill. (Ecuador) were chemically characterized through gas-chromatography coupled to mass spectrometry detector (GC-MS), high-performance liquid chromatography coupled to diode array-mass spectrometry detectors (HPLC-DAD-MS) and studied for their in vitro biological activity. The radical scavenger activity, performed by spectrophotometric 1,1-diphenyl-2-picrylhydrazyl (DPPH) and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays, highlighted significant IC50 values for the EO, extracts and their main constituents (eugenol and rosmarinic acid). EO (and eugenol) showed noteworthy activity against Pseudomonas syringae pv. syringae and a moderate effect against clinical Candida strains, with possible synergism in association to fluconazole against the latter microorganisms. The extracts and pure molecules exhibited weak cytotoxic activity against the HaCat cell line and no mutagenicity against Salmonella typhimurium TA98 and TA100 strains, giving indication of safety. Instead, EO showed a weak activity against adenocarcinomic human alveolar basal epithelial cells (A549). The above-mentioned evidence leads us to suggest a potential use of the crude drug, extracts, and EO in cosmetic formulation and food supplements as antioxidant agents. In addition, EO may also have a possible application in plant protection and anti-Candida formulations.

Investigation of the ring-chain tautomerism of alkyl-substituted 6-hydroxytetrahydro-1,3-thiazine-2-thiones by IR spectroscopy and mass spectrometry

1992 ◽  
Vol 28 (7) ◽  
pp. 823-828 ◽  
Author(s):  
A. S. Fisyuk ◽  
A. S. Moskovkin ◽  
I. V. Miroshnichenko ◽  
M. Ya. Botnikov ◽  
B. V. Unkovskii
Keyword(s):  
Mass Spectrometry ◽  
Ir Spectroscopy
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