A new series of amino acid derivatives of quinolines was synthesized through the hydrolysis of amino acid methyl esters of quinoline carboxamides with alkali hydroxide. The compounds were purified on silica gel by column chromatography and further characterized by TLC, NMR and ESI-TOF mass spectrometry. All compounds were screened for in vitro antimicrobial activity against different bacterial strains using the microdilution method. Most of the synthesized amino acid-quinolines show more potent or equipotent inhibitory action against the tested bacteria than their correspond esters. In addition, many of them exhibit fluorescent properties and could possibly be utilized as fluorophores. Molecular docking and simulation studies of the compounds at putative bacterial target enzymes suggest that the antimicrobial potency of these synthesized analogues could be due to enzyme inhibition via their favorable binding at the fluoroquinolone binding site at the GyrA subunit of DNA gyrase and/or the ParC subunit of topoisomerase-IV.
The study is aimed at enhancing the physicochemical and antioxidant properties of encapsulated Origanum compactum essential oil (OCEO). In this context, a Clevenger apparatus was operated in the hydrodistillation process for O. compactum extraction, and the aroma profile of essential oil was investigated using GC/MS and GC/FID. The encapsulation process was based on beta-cyclodextrin (βCD) and metal organic frameworks (K-βCD-MOFs), analyzed by several techniques. Furthermore, the response surface design allows for improved encapsulation efficiency by optimizing OCEO/K-βCD-MOFs (
w
/
w
) and water/ethanol ratios (
v
/
v
). The antioxidant activity of the essential oil, both before and after the encapsulation, was evaluated through 1,1-diphenyl-2-picrylhydrazyl. As a result, the highest EE (
35.34
±
1.23
%
) was achieved in 1/12 and 4/5 for OCEO/K-βCD-MOFs and water/ethanol, respectively. The increase in thermal stability also occurred along with the encapsulation of O. compactum essential oil. Compared with the free form, the O. compactum essential oil encapsulated in K-βCD-MOFs gradually showed higher antioxidant activity.
<p class="Mabstract"><span lang="EN-US">The computational study was carried out to understand the anti-corrosion properties of Croweacin, a major chemical component of two essential oils of <em>Ammi visnaga</em> (L.) Lam collected from northern Morocco in 2016 (EO16) and 2018 (EO18) against brass corrosion in a 3% NaCl medium. The study, moreover, considers the inhibitory effect of some minor compounds of EO18 such as Eugenol, Trans-Anethole, α-Isophorone, and Thymol. In this context, the quantum mechanics modelling using the density functional theory (DFT) method with B3LYP /6-31G (d, p) were conducted in the aqueous medium by the use of the IEFPCM model and SCRF theory. The DFT method was adopted to identify, analyze and interpret several elements such as the electronic features, the Frontier Molecular Orbitals (FMO) diagram, Molecular Electrostatic Potential (MEP), contours maps of the electrostatic potential (ESP), and the Mulliken population analysis. The DFT demonstrated that the studied compounds are excellent corrosion inhibitors.</span></p><p class="Mabstract"><span lang="EN-US">Furthermore, the Monte Carlo (MC) type simulation of molecular dynamics (MD) was carried out to provide information on the adsorption mechanism of the studied inhibitors through the active sites on the metal surface. This method informed us that the studied inhibitors have high adsorption energy when interacting with the metal surface, especially for Croweacin (-68.63 kcal/mol). The results obtained from DFT and the MC type simulations are in good agreement.</span></p>
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