Synthesis, structural characterization, density functional theory (B3LYP) calculations, thermal behaviour, docking and antimicrobial activity of 4-amino-5-(heptadec-8-en-1-yl)-4H -1,2,4-triazole-3-thiol and its metal chelates

2018 ◽  
Vol 32 (12) ◽  
pp. e4535 ◽  
Author(s):  
Ehab M. Zayed ◽  
Mohamed A. Zayed ◽  
Hayam A. Abd El Salam ◽  
Galal A.M. Nawwar
Keyword(s):  
Density Functional Theory ◽  
Antimicrobial Activity ◽  
Thermal Behaviour ◽  
Structural Characterization ◽  
Density Functional ◽  
Metal Chelates ◽  
Functional Theory ◽  
B3lyp Calculations

scholarly journals Solvent Free Three-Component Synthesis of 2,4,5-trisubstituted-1H-pyrrol-3-ol-type Compounds from L-tryptophan: DFT-B3LYP Calculations for the Reaction Mechanism and 3H-pyrrol-3-one↔1H-pyrrol-3-ol Tautomeric Equilibrium

Molecules ◽  
2020 ◽  
Vol 25 (19) ◽  
pp. 4402
Author(s):  
Diego Quiroga ◽  
Lili Dahiana Becerra ◽  
Ericsson Coy-Barrera
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Potassium Hydroxide ◽  
Density Functional ◽  
Tautomeric Equilibrium ◽  
Solvent Free ◽  
Functional Theory ◽  
Solvent Free Conditions ◽  
Molecular Stability ◽  
B3lyp Calculations

In this paper, we describe the solvent-free three-component synthesis of 2,4,5-trisubstituted-1H-pyrrol-3-ol-type compounds from L-tryptophan. The first step of the synthetic methodology involved the esterification of L-tryptophan in excellent yields (93–98%). Equimolar mixtures of alkyl 2-aminoesters, 1,3-dicarbonyl compounds, and potassium hydroxide (0.1 eq.) were heated under solvent-free conditions. The title compounds were obtained in moderate to good yields (45%–81%). Density functional theory using “Becke, 3-parameter, Lee–Yang–Parr” correlational functional (DFT-B3LYP) calculations were performed to understand the molecular stability of the synthesized compounds and the tautomeric equilibrium from 3H-pyrrol-3-one type intermediates to 1H-pyrrol-3-ol type aromatized rings.

Design and structural characterization of the all-metal aromatic sandwich species [Bi3Au3Bi3]3−: insight from density functional theory

2017 ◽  
Vol 41 (6) ◽  
pp. 2321-2327 ◽  
Author(s):  
Li-Hong Tang ◽  
Ting-Ting Zhu ◽  
Ping Ning ◽  
Kai Li ◽  
Shuang-You Bao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Structural Characterization ◽  
Density Functional ◽  
Functional Theory ◽  
Aromatic Structure

The [Bi3Au3Bi3]3− species, with hollow features, has a unique all-metal sandwich aromatic structure.

scholarly journals Antibacterial Activity of Amidodithiophosphonato Nickel(II) Complexes: An Experimental and Theoretical Approach

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2052 ◽  
Author(s):  
Enrico Podda ◽  
Massimiliano Arca ◽  
Giulia Atzeni ◽  
Simon J. Coles ◽  
Antonella Ibba ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Staphylococcus Aureus ◽  
Antimicrobial Activity ◽  
Antibacterial Activity ◽  
Dft Calculations ◽  
Density Functional ◽  
Bond Cleavage ◽  
Nickel Complexes ◽  
Functional Theory ◽  
Gram Negative

The reactions of 2,4-bis(4-methoxyphenyl)-1,3-dithio-2,4-diphosphetane-2,4-disulfide (Lawesson’s Reagent, LR) with benzylamine (BzNH2) and 4-phenylbutylamine (PhBuNH2) yield benzylammonium P-(4-methoxyphenyl)-N-benzyl-amidodithiophosphonate (BzNH3)(BzNH-adtp) and 4-phenylbutylammonium P-(4-methoxyphenyl)-N-(4-phenylbutyl)-amidodithiophosphonate (PhBuNH3)(PhBuNH-adtp). The relevant nickel complexes [Ni(BzNH-adtp)2] and [Ni(PhBuNH-adtp)2] and the corresponding hydrolysed derivatives (BzNH3)2[Ni(dtp)2] and (PhBuNH3)2[Ni(dtp)2] were prepared and fully characterized. The antimicrobial activity of the aforementioned amidodithiophosphonates against a set of Gram-positive and Gram-negative pathogen bacteria was evaluated, and [Ni(BzNH-adtp)2] and [Ni(PhBuNH-adtp)2] showed antiproliferative activity towards Staphylococcus aureus and Staphylococcus haemolyticus strains. density functional theory (DFT) calculations were performed to shed some light on the activity of reported compounds related to their tendency towards P–N bond cleavage.

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