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The effect of alkyl chain and electronegative atoms in anion on biological activity of anilinium carboxylate bioactive ionic liquids and computational approaches by DFT functional and molecular docking.

ABSTRACT: The Brønsted acid-base neutralization was executed for synthesis of the anilinium carboxylate ionic liquids (ACILs), and obtained highly viscous liquids with yields about (90-94)%. These ILs were purified by distillation process and used vacuum oven, as well as characterized by FT-IR, UV spectroscopy and 1H-NMR. To evaluate the antimicrobial activity, the well diffusion method was used against eight human pathogenic bacteria, showing inhibition of zone at 13 mm-27 mm, and three fungi with result about 60%. Plus, the DFT functional from material studio 8.0 was used for evaluation of computational screening for estimating the chemical reactivity, HOMO, LUMO and HOMO-LUMO gap, recorded from -7.252 to -8.20 kcal/mol. The IL05 has showed about -6.5 kcal/mol docking score as standard inhibitor, as and higher than starting. Form AMDET properties, it has revealed that they have low toxicity, higher absorption through the biological system and non-carcinogenic. Finally, the electronegative groups, such as F, Cl and Br atoms in anion can show the higher antimicrobial activity and molecular docking score among all others while F atom containing IL05 shows the highest docking score and antimicrobial activity. However, it is concluded that rather than long large alkyl chain of anion, F atom (the highest electronegative atom) containing anion is better for biologically significance ILs.

SUBMITTER: Kumer A

PROVIDER: S-EPMC8282962 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Voltammetric sensor based on long alkyl chain tetraalkylammonium ionic liquids comprising ascorbate anion for determination of nitrite.

Project description:An electrochemical sensor was fabricated utilizing ionic liquids possessing cations with long alkyl chains such as trimethyl octadecylammonium and behenyl trimethylammonium and ascorbate anion. The ionic liquids were drop-coated onto the electrode. Thin modifying layers were prepared. Cyclic voltammetric investigations revealed electrostatic interactions between the electrochemical probes and the modified surface, proving that a positive charge was established at the film surface. Hence, negatively charged species such as nitrite can be pre-concentrated on the surface of presented modified electrodes. The fabricated electrodes have been used as a voltammetric sensor for nitrite. Due to the electrostatic accumulation properties of long alkyl cation, the assay exhibits a remarkable improvement in the voltammetric response toward nitrite oxidation. The influence of pH on the electrode response was thoroughly investigated, and the mechanism of the electrode was established. The developed sensor showed a linear electrochemical response in the range 1.0-50 ?M with a detection limit of 0.1 ?M. The electrode revealed good storage stability, reproducibility, and anti-interference ability. The determination of nitrite performed in curing salts brought satisfactory results.

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| S-EPMC10004415 | biostudies-literature

Effect of Aromaticity in Anion on the Cation-Anion Interactions and Ionic Mobility in Fluorine-Free Ionic Liquids.

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Synthesis and Physicochemical Properties of Acrylate Anion Based Ionic Liquids.

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Mass and charge transport in 1-alkyl-3-methylimidazolium triflate ionic liquids.

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| S-EPMC3862598 | biostudies-other

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