Design, synthesis and investigations of a series of energetic salts through the variation of amines and concentration of picrate anions

CrystEngComm ◽  
2020 ◽  
Vol 22 (29) ◽  
pp. 4842-4852 ◽  
Author(s):  
Ramling S. Mathpati ◽  
Srinivas Dharavath ◽  
Nikhil Kumar ◽  
Vikas D. Ghule ◽  
Avijit Kumar Paul ◽  
...  
Keyword(s):  
Picric Acid ◽  
Design Synthesis ◽  
Energetic Properties ◽  
Energetic Salts ◽  
High Yields

Eight energetic salts combining N-bases with picrate ion were synthesized in high yields. The structures and energetic properties were regulated by the variation of N-base molecules and the concentration of the picric acid in the reaction mixture.

Design, Synthesis, Antimicrobial Evaluation and Molecular Modeling Study of New 2-mercaptoimidazoles (Series-III)

2019 ◽  
Vol 16 (5) ◽  
pp. 512-521 ◽  
Author(s):  
Nidhi Rani ◽  
Randhir Singh
Keyword(s):  
Sulfonic Acid ◽  
Docking Study ◽  
Molecular Docking Study ◽  
One Pot ◽  
Design Synthesis ◽  
Toluene Sulfonic Acid ◽  
Antimicrobial Evaluation ◽  
Bacteria And Fungi ◽  
High Yields ◽  
Antimicrobial Potency

Background: A series of novel substituted 2-mercaptoimidazoles was synthesised efficiently and in high yields using one-pot synthesis from m-hydroxyacetophenones. Methods: The structures of the newly synthesized compounds were established, their molecular activity was investigated against some bacteria and fungi were further validated using molecular docking study. Results: Reaction of o-hydroxyphenacylbromide (2) with substituted aniline and KSCN, in the presence of catalyst p-toluene sulfonic acid afforded 4(a-r) in good yield. The structure of compounds (4a-r) was confirmed by IR, NMR and MS. Conclusion: The compounds exhibited excellent antimicrobial potency against the tested microorganism.

3,4-Diamino-1,2,4-triazole based energetic salts: synthesis, characterization, and energetic properties

2015 ◽  
Vol 39 (7) ◽  
pp. 5265-5271 ◽  
Author(s):  
Jin-Ting Wu ◽  
Jian-Guo Zhang ◽  
Xin Yin ◽  
Zi-Yuan Cheng ◽  
Cai-Xia Xu
Keyword(s):  
Metathesis Reaction ◽  
Reaction Method ◽  
Energetic Properties ◽  
Protonation Reaction ◽  
Energetic Salts

A series of energetic salts based on 3,4-diamino-1,2,4-triazole with promising detonation performances have been synthesized using a metathesis reaction method or a protonation reaction method.

Synthesis and Characterization of Copper (II) and Nickel (II) Immobilized on Silica- Coated Copper Ferrite: As Novel Magnetically Reusable Nano Catalysts Towards Reduction of Nitroarenes with NaBH4

2019 ◽  
Vol 16 (7) ◽  
pp. 1010-1023
Author(s):  
Behzad Zeynizadeh ◽  
Maryam Sadeghbari ◽  
Nader N. Pesyan
Keyword(s):  
Catalytic Activity ◽  
Magnetic Characteristic ◽  
Metal Species ◽  
Molar Ratio ◽  
Copper Ferrite ◽  
Silica Layer ◽  
Design Synthesis ◽  
Aromatic Nitro ◽  
High Yields ◽  
Nano Catalysts

Aim and Objective: Nowadays, the design, synthesis and application of magnetically nanocomposite systems have attracted the attention of numerous scientists. The huge surface area and magnetic characteristic of nanoparticles as well as the inherent potentiality of the used metal species, makes them susceptible to have different reactivity in chemical reactions. In this context, we therefore encouraged to prepare a new design of magnetic nanocatalysts as CuFe2O4@SiO2@AAPTMS@Ni(II) and CuFe2O4@SiO2@AAPTMS@Cu(II) followed by monitoring of their catalytic activities towards reduction of nitroarenes with NaBH4. Materials and Methods: Magnetically nanoparticles of CuFe2 O4@SiO2@AAPTMS@Ni(II) and CuFe2O4@SiO2@AAPTMS@Cu(II) were prepared through a four-step procedure: i) preparation of CuFe2O4 MNPs, ii) coating of CuFe2O4 nucleus by silica-layer using tetraethyl orthosilicate (TEOS), iii) layering of CuFe2O4@SiO2 MNPs with [3-(2-aminoethylamino)propyl] trimethoxysilane (AAPTMS), and iv) the complexation of CuFe2O4@SiO2@AAPTMS MNPs with an aqueous solution of Ni(OAc)2·4H2O or Cu(OAc)2·H2O. Results: The catalytic activity of CuFe2O4@SiO2@AAPTMS@Ni(II) and the Cu(II)-analogue towards reduction of nitroarenes with NaBH4 was studied. The examinations resulted that using a molar ratio of 1:2 for ArNO2 and NaBH4 in the presence of 20 mg of nanocomposites in H2O under reflux conditions reduces various aromatic nitro compounds to arylamines in high yields. Conclusion: The immobilization of Ni(II) and Cu(II) species on silica-layered CuFe2O4 was investigated. Magnetically nanoparticles of CuFe2O4@SiO2@AAPTMS@Ni(II) and the Cu(II)-analogue showed the perfect catalytic activity towards reduction of nitroarenes with NaBH4 in H2O. All reactions were carried out within 2– 15 min to afford aniline products in high yields.

scholarly journals Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity

RSC Advances ◽  
2019 ◽  
Vol 9 (45) ◽  
pp. 26442-26449 ◽  
Author(s):  
Xiao-Hong Li ◽  
Cong Zhang ◽  
Xue-Hai Ju
Keyword(s):  
Nitro Group ◽  
Energetic Properties ◽  
Energetic Salts ◽  
Low Sensitivity ◽  
Bridging Groups ◽  
Trinitromethyl Group

We designed four series of energetic anions by replacing nitro group (NO2) with trinitromethyl group (C(NO2)3) or by inserting N-bridging groups (–NH–, –NH–NH–, –NN–, –NN(O)–) into the bistriazole frameworks.

scholarly journals Design, Synthesis, and In Vitro Evaluation of Benzofuro[3,2-c]Quinoline Derivatives as Potential Antileukemia Agents

Molecules ◽  
2020 ◽  
Vol 25 (1) ◽  
pp. 203 ◽  
Author(s):  
Ying Lin ◽  
Dong Xing ◽  
Wen-Biao Wu ◽  
Gao-Ya Xu ◽  
Li-Fang Yu ◽  
...  
Keyword(s):  
Intramolecular Cyclization ◽  
Biological Evaluation ◽  
Quinoline Derivatives ◽  
Reaction Conditions ◽  
Design Synthesis ◽  
In Vitro Evaluation ◽  
Metal Free ◽  
Sequential Transformation ◽  
High Yields

Herein, we design and synthesize an array of benzofuro[3,2-c]quinolines starting from 3-(2-methoxyphenyl)quinolin-4(1H)ones via a sequential chlorination/demethylation, intramolecular cyclization pathway. This sequential transformation was efficient, conducted under metal-free and mild reaction conditions, and yielded corresponding benzofuro[3,2-c]quinolines in high yields. In vitro biological evaluation indicated that such type of compounds showed excellent antileukemia activity and selectivity, and therefore may offer a promising hit compound for developing antileukemia compounds.

The unique synthesis and energetic properties of a novel fused heterocycle: 7-nitro-4-oxo-4,8-dihydro-[1,2,4]triazolo[5,1-d][1,2,3,5]tetrazine 2-oxide and its energetic salts

2015 ◽  
Vol 3 (7) ◽  
pp. 3594-3601 ◽  
Author(s):  
Chengming Bian ◽  
Xiao Dong ◽  
Xiuhui Zhang ◽  
Zhiming Zhou ◽  
Man Zhang ◽  
...  
Keyword(s):  
Facile Synthesis ◽  
Energetic Properties ◽  
Energetic Salts

The unique and facile synthesis of 7-nitro-4-oxo-4,8-dihydro-[1,2,4]triazolo[5,1-d][1,2,3,5]tetrazine 2-oxide (HBCM) and a proposed mechanism for its formation are described.

Fused heterocycle-based energetic salts: alliance of pyrazole and 1,2,3-triazole

2016 ◽  
Vol 4 (4) ◽  
pp. 1514-1519 ◽  
Author(s):  
Ping Yin ◽  
Chunlin He ◽  
Jean'ne M. Shreeve
Keyword(s):  
Energetic Properties ◽  
Energetic Salts

Fused heterocycle-based salts consisting of pyrazole and 1,2,3-triazole were synthesized, characterized and their energetic properties were studied.

Design, Synthesis, and Anticancer Potential of the Enzyme (PARP-1) Inhibitor with Computational Studies of New Triazole, Thiazolidinone, - Thieno [2, 3-d] Pyrimidinones

2020 ◽  
Vol 17 (6) ◽  
pp. 799-817 ◽  
Author(s):  
Ameen Ali Abu-Hashem ◽  
Khadiga Mohamed Abu-Zied ◽  
Magdi Elsayed AbdelSalam Zaki ◽  
Mohamed Fathy El-Shehry ◽  
Hanem Mohamed Awad ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
Dynamics Simulation ◽  
Mercaptoacetic Acid ◽  
Anticancer Activities ◽  
Actual System ◽  
Qsar Study ◽  
Design Synthesis ◽  
High Yields ◽  
New Compounds ◽  
Parp 1

Background: Thienopyrimidine, triazole and thiazolidinone derivatives have recently gained attention due to their effective pharmacological activities. They show antioxidant, antitumor, antimicrobial, antiviral, anti-inflammatory and analgesic properties. Objective: Synthesis of new ethyl 2-amino-4-isopropyl-5-methylthiophene-3-carboxylate (2) was used as a starting material to produce 2-mercapto-methylthienopyrimidinone (3), (4) and 2- hydrazinyl-methylthienopyrimidinone (5), through high yields and evaluating anticancer activities. Method: A series of novel Schiff's bases (6-9) were produced after treatment of (5) with aldehydes. Triazolopyrimidinones (6a, 7a, 8a, 9a) were produced from cyclization of benzylidene (6-9) using Br2 / AcOH or dry pyridine /Ac2O. Thiazolidinones (6b, 7b, 8b, 9b) were synthesized from benzylidene (6-9) with mercaptoacetic acid. Results: All the compounds were synthesized in good yields (55-85%) in a regularly actual system under mild condition. The new compounds have been established by means of diverse spectroscopic ways as IR, NMR and MS. The newly synthesized compounds were evaluated for their antiproliferative activity against the breast MCF-7 carcinoma cell line. Compound (7) showed promising anticancer activity with IC50 of 6.9 μM, and 40.8% of antioxidant effect as DPPH inhibition. Molecular docking of (7) showed ΔG values of-20.54 kcal/ mol and -25.60 kcal/ mol. Molecular dynamics simulation of (7) in complex with PARP-1 revealed RMSD of 3.00 Ǻ. Conclusion: The QSAR study confirmed the presence of a relationship between anticancer activity and subdivided surface area descriptors with coefficient r2 = 0.98 with high predictive power.

scholarly journals Design and synthesis of pleated DNA origami nanotubes with adjustable diameters

2019 ◽  
Author(s):  
Jonathan F Berengut ◽  
Julian C Berengut ◽  
Jonathan P K Doye ◽  
Domen Prešern ◽  
Akihiro Kawamoto ◽  
...  
Keyword(s):  
Complex Geometry ◽  
Dna Origami ◽  
Artificial Membrane ◽  
Design Synthesis ◽  
Nanoscale Structures ◽  
Design And Synthesis ◽  
Membrane Pores ◽  
High Yields ◽  
Different Diameters

Abstract DNA origami allows for the synthesis of nanoscale structures and machines with nanometre precision and high yields. Tubular DNA origami nanostructures are particularly useful because their geometry facilitates a variety of applications including nanoparticle encapsulation, the construction of artificial membrane pores and as structural scaffolds that can uniquely spatially arrange nanoparticles in circular, linear and helical arrays. Here we report a system of parametrization for the design of radially symmetric DNA origami nanotubes with adjustable diameter, length, crossover density, pleat angle and chirality. The system is implemented into a computational algorithm that provides a practical means to navigate the complex geometry of DNA origami nanotube design. We apply this in the design, synthesis and characterization of novel DNA origami nanotubes. These include structures with pleated walls where the same number of duplexes can form nanotubes with different diameters, and to vary the diameter within the same structure. We also construct nanotubes that can be reconfigured into different chiral shapes. Finally, we explore the effect of strain on the local and global geometry of DNA origami nanotubes and demonstrate how pleated walls can provide a strategy to rigidify nanotubes and to construct closely packed parallel duplexes.

scholarly journals Hybrides of Alkaloid Lappaconitine with Pyrimidine Motif on the Anthranilic Acid Moiety: Design, Synthesis, and Investigation of Antinociceptive Potency

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5578
Author(s):  
Kirill P. Cheremnykh ◽  
Victor A. Savelyev ◽  
Sergey A. Borisov ◽  
Igor D. Ivanov ◽  
Dmitry S. Baev ◽  
...  
Keyword(s):  
Lethal Dose ◽  
Experimental Pain ◽  
Binding Mode ◽  
Docking Studies ◽  
Sonogashira Reaction ◽  
Design Synthesis ◽  
Hybrid Molecules ◽  
High Yields

Convenient and efficient routes to construct hybrid molecules containing diterpene alkaloid lappaconitine and pyrimidine fragments are reported. One route takes place via first converting of lappaconitine to 1-ethynyl-lappaconitine, followed by the Sonogashira cross-coupling-cyclocondensation sequences. The other involves the palladium-catalyzed carbonylative Sonogashira reaction of 5′-iodolappaconitine with aryl acetylene and Mo (CO)6 as the CO source in acetonitrile and subsequent cyclocondensation reaction of the generated alkynone with amidines. The reaction proceeded cleanly in the presence of the PdCl2-(1-Ad)2PBn∙HBr catalytic system. The protocol provides mild reaction conditions, high yields, and high atom and step-economy. Pharmacological screening of lappaconitine-pyrimidine hybrids for antinociceptive activity in vivo revealed that these compounds possessed high activity in experimental pain models, which was dependent on the nature of the substituent in the 2 and 6 positions of the pyrimidine nucleus. Docking studies were undertaken to gain insight into the possible binding mode of these compounds with the voltage-gated sodium channel 1.7. The moderate toxicity of the leading compound 12 (50% lethal dose (LD50) value was more than 600 mg/kg in vivo) and cytotoxicity to cancer cell lines in vitro encouraged the further design of therapeutically relevant analogues based on this novel type of lappaconitine–pyrimidine hybrids.

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