scholarly journals Confirmed Mechanism for 1,8-Diaminonaphthalene and Ethyl Aroylpyrovate Derivatives Reaction, DFT/B3LYP, and Antimicrobial Activity of the Products

2018 ◽  
Vol 2018 ◽  
pp. 1-16 ◽  
Author(s):  
Sraa Abu-Melha
Keyword(s):  
Antimicrobial Activity ◽  
Reaction Mechanism ◽  
Spectral Data ◽  
Internal Energy ◽  
Computational Study ◽  
Causative Organism ◽  
Computational Technique ◽  
Simulation Procedure ◽  
Tautomeric Forms ◽  
Autodock 4.2

Two new series of perimidine derivatives were prepared from the reaction of 1,8-diaminonaphthalene with ethyl aroylpyrovate followed by coupling for the products. The structures, the mechanism, and the tautomeric forms of the products have been discussed on the basis of spectral data aided with the computational study. Applying Guassian09 software, the reaction mechanism was assured. The energy contents were computed after optimization for all proposed structures. The likely extracted compound has a reduced heat during formation and internal energy which coincides with experimental outcomes. The antimicrobial activity of all products was screened, and their results indicated the presence of five derivatives more potent than the reference drugs used. The simulation procedure was executed by Autodock 4.2 tools over the expected compounds yielded (12 and 21). This computational technique asserts on the drug behavior inside the causative organism proteins. The organisms here match with that used in the antimicrobial and antifungal study.

scholarly journals Green Synthetic Protocol for (E)-1-Aryl-3-(2-morpholinoquinolin- 3-yl)prop-2-en-1-ones and Their Antimicrobial Activity

2019 ◽  
Vol 31 (9) ◽  
pp. 1895-1898
Author(s):  
Relangi Siva Subrahmanyam ◽  
Venkateswara Rao Anna
Keyword(s):  
Antimicrobial Activity ◽  
Spectral Data ◽  
1H Nmr ◽  
13C Nmr ◽  
Mass Spectral Data ◽  
In Vitro Antimicrobial Activity ◽  
Mass Spectral ◽  
Fungal Organisms

We report here an easy, efficient and green synthetic protocol for the (E)-1-aryl-3-(2-morpholinoquinolin-3-yl)prop-2-en-1-ones by the Claisen-Schmidt condensation of 2-morpholinoquinoline-3-carbaldehyde and different substituted acetophenones by using 1-butyl-3-methylimidazolium tetrafluoroborate (Bmim)BF4. The compounds were characterized by using 1H NMR, 13C NMR and mass spectral data and screened there in vitro antimicrobial activity against different bacterial and fungal organisms.

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

A computational study on the mechanism of ynamide-mediated amide bond formation from carboxylic acids and amines

2017 ◽  
Vol 15 (30) ◽  
pp. 6367-6374 ◽  
Author(s):  
Song-Lin Zhang ◽  
Hai-Xing Wan ◽  
Zhu-Qin Deng
Keyword(s):  
Reaction Mechanism ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Bond Formation ◽  
Amide Bond ◽  
Reactivity Pattern ◽  
Amide Bond Formation ◽  
Coupling Reagent ◽  
Catalytic Effects ◽  
Acid Substrate

A detailed computational study is presented on the reaction mechanism of ynamide-mediated condensation of carboxylic acids with amines to produce amides, which elucidates the reactivity pattern of the coupling reagent ynamide and discloses crucial bifunctional catalytic effects of the carboxylic acid substrate during aminolysis.

scholarly journals Synthesis of New Furothiazolo Pyrimido Quinazolinones from Visnagenone or Khellinone and Antimicrobial Activity

Molecules ◽  
2018 ◽  
Vol 23 (11) ◽  
pp. 2793 ◽  
Author(s):  
Ameen Abu-Hashem
Keyword(s):  
Antimicrobial Activity ◽  
Growth Inhibition ◽  
Spectral Data ◽  
Elemental Analysis ◽  
13C Nmr ◽  
Heterocyclic Compounds ◽  
Gram Negative Bacteria ◽  
Gram Negative ◽  
Bacteria And Fungi ◽  
New Compounds

Substituted-6-methyl-1-thioxo-1,2-dihydro-3H-furo[3,2-g]pyrimido[1,6-a]quinazolin-3-ones (5a,b) were synthesized from condensation of visnagenone (2a) or khellinone (2b) with 6-amino-thiouracil (3) in dimethylformamide or refluxing of (4a) or (4b) in dimethylformamide. Hence, compounds (5a,b) were used as the starting materials for preparing many new heterocyclic compounds such as; furo[3,2-g]pyrimido[1,6-a]quinazoline (6a,b), furo[3,2-g]thiazolo[2′,3′:2,3]pyrimido[1,6-a]quinazolinone (7a,b), substituted-benzylidene-furo[3,2-g]thiazolo[2′,3′:2,3]pyrimido[1,6-a]quinazoline-3,5-dione (8a–f), 3-oxo-furo[3,2-g]pyrimido[1,6-a]quinazoline-pentane-2,4-dione (9a,b), 1-(pyrazole)-furo[3,2-g]pyrimido[1,6-a]quinazolinone (10a,b), 2-(oxo or thioxo)-pyrimidine-furo[3,2-g]pyrimido[1,6-a]quinazolinone (11a–d), 1-(methylthio)-furo[3,2-g]pyrimido[1,6-a]quinazolinone (12a,b), 1-(methyl-sulfonyl)-furo[3,2-g]pyrimido[1,6-a]quinazolinone (13a,b) and 6-methyl-1-((piperazine) or morpholino)-3H-furo[3,2-g]pyrimido[1,6-a]quinazolin-3-one (14a–d). The structures of the prepared compounds were elucidated on the basis of spectral data (IR, 1H-NMR, 13C-NMR, MS) and elemental analysis. Antimicrobial activity was evaluated for the synthesized compounds against Gram-positive, Gram-negative bacteria and fungi. The new compounds, furothiazolo pyrimido quinazolines 8a–f and 11a–d displayed results excellent for growth inhibition of bacteria and fungi.

Notizen: Umsetzung von Tris-[dimethylaminino]-arsin mit Arsinigsäurediolestern, eine ungewöhnliche Arsolansynthese / Reaction of Tris-[dimethylamino]-arsine with Arsinous Acid Diolesters, an Unusual Synthesis of Arsolanes

1976 ◽  
Vol 31 (2) ◽  
pp. 190-193 ◽  
Author(s):  
Werner J. Rühl ◽  
Friedhelm Kober
Keyword(s):  
Reaction Mechanism ◽  
Spectral Data ◽  
H Nmr

The reaction of tris-[dimethylamino]-arsine As(NMe2)3 with arsinous acid diolesters HO—RO—AsMe2 leads to the formation of the arsolanes RO2AsY (Y = NMe2, OROAsMe2) and the arsines Me2AsX (X = NMe2, OROAsMe2). The reaction mechanism is discussed; IR and 1H NMR spectral data are presented.

scholarly journals A combined experimental and computational study on the reaction of fluoroarenes with Mg–Mg, Mg–Zn, Mg–Al and Al–Zn bonds

2018 ◽  
Vol 9 (8) ◽  
pp. 2348-2356 ◽  
Author(s):  
Clare Bakewell ◽  
Bryan J. Ward ◽  
Andrew J. P. White ◽  
Mark R. Crimmin
Keyword(s):  
Reaction Mechanism ◽  
Computational Study ◽  
The Other

Through a combined experimental and computational (DFT) approach, the reaction mechanism of the addition of fluoroarenes to Mg–Mg bonds has been determined as a concerted SNAr-like pathway in which one Mg centre acts as a nucleophile and the other an electrophile.

scholarly journals Monogagaine, a Novel Dimeric Indole Alkaloid from Tabernaemontana chippii and Tabernaemontana dichotoma [1]

1985 ◽  
Vol 40 (5) ◽  
pp. 693-701 ◽  
Author(s):  
Teris A. van Beek ◽  
Peter P. Lankhorst ◽  
Robert Verpoorte ◽  
Georges Massiot ◽  
Roel Fokkens ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Bacillus Subtilis ◽  
Spectral Data ◽  
Indole Alkaloid

Abstract From the rootbark of Tabernaemontana chippii and the stembark of T. dichotoma a novel dimeric indole alkaloid was isolated which was named monogagaine. It was assigned structure 1 on the basis of spectral data. It showed antimicrobial activity against Bacillus subtilis.

scholarly journals Uncatalyzed conjugate addition of organozinc halides to enones in DME: a combined experimental/computational study on the role of the solvent and the reaction mechanism

2020 ◽  
Vol 11 (1) ◽  
pp. 257-263 ◽  
Author(s):  
Gianluca Casotti ◽  
Gianluca Ciancaleoni ◽  
Filippo Lipparini ◽  
Chiara Nieri ◽  
Anna Iuliano
Keyword(s):  
Reaction Mechanism ◽  
Addition Reaction ◽  
Computational Study ◽  
Conjugate Addition

The reaction mechanism of a new conjugate addition reaction of organozinc halides to enones is disclosed by a combined experimental/computational study.

scholarly journals On Classification of PDZ Domains: A Computational Study

2013 ◽  
Vol 2013 ◽  
pp. 1-9
Author(s):  
Wasim Aftab ◽  
Adnan Memic ◽  
Dumitru Baleanu
Keyword(s):  
Recognition Accuracy ◽  
Computational Study ◽  
Search Space ◽  
Class Ii ◽  
Class I ◽  
Computational Technique ◽  
Pdz Domains ◽  
Protein Homology

Our goal in this present study is to introduce new wavelet based methods for differentiating and classifying Class I and Class II PDZ domains and compare the resulting signals. PDZ domains represent one of the most common protein homology regions playing key roles in several diseases. To perform the classification, we developed two methods. The first of our methods was comparable to the standard wavelet approaches while the second one surpasses it in recognition accuracy. Our models exhibited interesting results, and we anticipate that it can be used as a computational technique to screen out the misfit candidates and to reduce the search space, while achieving high classification and accuracy.

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