ArticleHeliyon2021
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.
Article in Heliyon, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
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- Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach.Frontiers in cellular and infection microbiology · 2023Article
- Revolutionizing anti-cancer drug discovery against breast cancer and lung cancer by modification of natural genistein: an advanced computational and drug design approach.Frontiers in oncology · 2023Article
- Phomoxanthone A, Compound of Endophytic FungiAntibiotics (Basel, Switzerland) · 2022Article
- Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study.Molecules (Basel, Switzerland) · 2022Article
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2 authors.
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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.
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